A supplementary material to the paper Experimental and theoretical study of the B(2)2Sigma+ <- X(1)2Sigma+ system in the KSr molecule Authors: Jacek Szczepkowski, Anna Grochola, Pawel Kowalczyk, Olivier Dulieu, Romain Guérout, Piotr S. ¯uchowski and Wlodzimierz Jastrzebski Corresponding author: e-mail address jszczep@ifpan.edu.pl +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Table 1. Theoretical potential energy curves for the ground and all states correlating to the K(4p${^1}$)+Sr(5s$^2$) and K(4s${^1}$)+Sr(5s5p) asymptotes. Results for the FCI+ECP+CPP approach. X ^2Sigma state =============================== R E =============================== 2.34926 18370.68110 2.36797 18020.01922 2.38668 17674.22765 2.40540 17338.17668 2.42414 17011.86632 2.44286 16680.68565 2.46157 16330.02377 2.48027 15974.49159 2.49897 15614.08910 2.51766 15248.81631 2.53635 14883.54352 2.55503 14508.53012 2.57370 14128.64642 2.59238 13758.50332 2.61107 13388.36023 2.62975 13013.34683 2.64842 12633.46312 2.66710 12258.44972 2.68577 11878.56602 2.70445 11508.42293 2.72314 11143.15013 2.74182 10768.13674 2.76051 10402.86394 2.77921 10047.33176 2.79792 9696.66988 2.81663 9346.00800 2.83533 8995.34612 2.85404 8644.68424 2.87275 8298.89266 2.89148 7962.84170 2.91021 7636.53134 2.92896 7324.83189 2.94765 6954.68879 2.98062 6541.93054 2.99928 6158.39411 3.02278 5815.03768 3.05665 5353.33287 3.09809 4832.45387 3.13574 4335.68288 3.17341 3860.82825 3.21112 3415.19544 3.24887 3002.43719 3.28663 2604.28984 3.32443 2235.36433 3.36225 1888.35517 3.41150 1501.89656 3.46648 1113.97686 3.53292 730.44042 3.59938 354.20945 3.67543 10.85302 3.76105 -318.62303 3.87535 -642.98527 4.04701 -944.50136 4.25704 -1114.51924 4.46725 -1131.78668 4.67755 -1072.01477 4.88790 -972.39492 5.09826 -856.83589 5.30863 -739.94859 5.51898 -633.68742 5.72933 -534.06757 5.93966 -449.05863 6.14998 -373.34754 6.36028 -309.59083 6.57057 -259.11677 6.78086 -212.62751 6.99113 -176.76436 7.20139 -146.21428 7.41165 -122.30551 7.62191 -101.05328 7.83216 -79.80104 8.04240 -70.50319 8.25265 -53.23575 8.46290 -43.93789 8.67313 -39.95310 8.88337 -29.32698 9.09361 -25.34219 9.30385 -14.71607 9.51408 -14.71607 9.72431 -14.71607 9.93455 -14.71607 10.14479 -4.08995 10.35502 -0.10516 10.56525 -0.10516 10.77550 14.50575 10.98573 14.50575 11.19596 14.50575 11.40619 14.50575 11.61643 14.50575 11.82666 14.50575 12.03689 14.50575 12.24712 14.50575 12.45735 14.50575 12.66758 14.50575 12.87781 14.50575 13.08804 14.50575 13.29827 14.50575 13.50850 14.50575 13.71873 14.50575 13.92896 14.50575 14.13920 14.50575 14.34943 14.50575 14.55966 14.50575 14.76989 14.50575 14.98012 14.50575 15.19035 14.50575 15.40058 14.50575 15.61081 14.50575 A ^2Pi state ======================================= R E ======================================= 2.11200 18933.99204 2.21760 18049.36519 2.32320 16777.31777 2.42880 15279.02310 2.53440 13680.83065 2.64000 12082.80612 2.74560 10562.30955 2.85120 9174.89717 2.95680 7955.63032 3.06240 6921.97056 3.16800 6077.67546 3.27360 5416.79229 3.37920 4927.05830 3.48480 4592.56904 3.59040 4395.71820 3.69600 4318.54463 3.80160 4343.66701 3.90720 4454.85157 4.01280 4637.33052 4.11840 4877.95208 4.22400 5165.17212 4.32960 5488.97080 4.43520 5840.71548 4.54080 6212.98810 4.64640 6599.42358 4.75200 6994.54735 4.85760 7393.63223 5.06880 8187.82753 5.28000 8954.98988 5.38560 9321.62455 5.49120 9673.86379 5.59680 10009.64042 5.70240 10327.07361 5.80800 10624.48101 5.91360 10900.42318 6.01920 11153.77493 6.12480 11383.82222 6.23040 11590.35616 6.44160 11934.88805 6.65280 12196.68910 6.75840 12301.20117 6.86400 12390.89213 6.96960 12467.77964 7.07520 12533.71584 7.18080 12590.35070 7.28640 12639.11062 7.39200 12681.21545 7.49760 12717.69442 7.60320 12749.40876 7.70880 12777.08119 7.81440 12801.31225 7.92000 12822.60638 8.02560 12841.38438 8.13120 12857.99777 8.23680 12872.74233 8.34240 12885.86949 8.44800 12897.58977 8.55360 12908.08630 8.65920 12917.50713 8.76480 12925.98616 10.45440 12992.55955 10.56000 12994.43770 10.66560 12996.17954 10.77120 12997.79624 10.87680 12999.29758 10.98240 13000.69266 11.08800 13001.99194 11.19360 13003.20252 11.29920 13004.33121 11.40480 13005.38475 11.51040 13006.36877 11.61600 13007.28895 11.72160 13008.15109 11.82720 13008.95708 11.93280 13009.71288 12.67200 13013.86584 12.77760 13014.32829 12.88320 13014.76545 12.98880 13015.17751 13.09440 13015.56745 13.20000 13015.93538 13.30560 13016.28344 13.41120 13016.61252 13.51680 13016.92495 13.62240 13017.22016 13.72800 13017.50077 13.93920 13018.01837 14.04480 13018.25806 14.15040 13018.48512 14.25600 13018.70111 14.36160 13018.90624 14.46720 13019.10145 14.57280 13019.28660 14.67840 13019.46339 14.78400 13019.63048 14.88960 13019.79049 14.99520 13019.94273 15.10080 13020.08845 15.20640 13020.22665 15.31200 13020.35792 15.41760 13020.48468 15.52320 13020.60409 15.62880 13020.71871 15.73440 13020.82816 15.84000 13020.93283 15.94560 13021.03253 16.05120 13021.12762 16.15680 13021.21941 16.26240 13021.30604 16.36800 13021.38941 16.47360 13021.46918 16.57920 13021.54654 16.68480 13021.61982 16.79040 13021.69007 16.89600 13021.75751 17.00160 13021.82268 17.10720 13021.88521 17.63520 13022.16264 17.74080 13022.21151 17.84640 13022.25915 17.95200 13022.30481 18.05760 13022.34911 18.16320 13022.39166 18.26880 13022.43313 18.37440 13022.47245 18.48000 13022.51037 18.58560 13022.54821 18.69120 13022.58372 18.79680 13022.61784 18.90240 13022.65170 19.00800 13022.68428 19.11360 13022.71564 19.21920 13022.74539 19.32480 13022.77488 19.43040 13022.80309 19.53600 13022.83072 19.64160 13022.85747 19.74720 13022.88276 19.85280 13022.90733 19.95840 13022.93171 20.06400 13022.95564 20.16960 13022.97720 20.27520 13022.99940 20.38080 13023.02126 20.48640 13023.04111 20.59200 13023.06203 20.69760 13023.08101 20.80320 13023.09983 20.90880 13023.11806 21.01440 13023.13570 21.12000 13023.15308 21.22560 13023.16919 21.43680 13023.20155 21.54240 13023.21637 21.64800 13023.23136 21.75360 13023.24633 21.85920 13023.26006 21.96480 13023.27345 22.07040 13023.28624 22.17600 13023.29993 22.28160 13023.31207 22.38720 13023.32403 22.49280 13023.33554 23.12640 13023.40014 23.23200 13023.40949 23.33760 13023.41931 23.44320 13023.42821 23.54880 13023.43783 23.65440 13023.44661 23.76000 13023.45427 23.86560 13023.46247 23.97120 13023.47033 24.07680 13023.47867 24.18240 13023.48580 24.28800 13023.49379 24.39360 13023.50081 24.49920 13023.50752 24.60480 13023.51442 24.71040 13023.52161 24.81600 13023.52772 24.92160 13023.53422 25.02720 13023.54039 25.13280 13023.54659 25.23840 13023.55198 25.34400 13023.55832 25.44960 13023.56348 25.55520 13023.56928 25.66080 13023.57378 25.76640 13023.57972 25.87200 13023.58480 25.97760 13023.58893 26.08320 13023.59407 26.18880 13023.59846 26.29440 13023.60235 26.40000 13023.60709 B ^2Sigma state ========================================= R E ========================================= 2.11600 25745.19046 2.22180 24603.66205 2.32760 23237.23715 2.43340 21734.35589 2.53920 20164.36791 2.64500 18589.73164 2.75080 17068.14224 2.85660 15647.17434 2.96240 14358.98448 3.06820 13218.30319 3.17400 12222.86269 3.27980 11355.51637 3.38560 10591.37910 3.49140 9913.76225 3.59720 9324.28785 3.70300 8832.03169 3.80880 8440.39319 3.91460 8145.31585 4.02040 7938.42867 4.12620 7809.74507 4.23200 7749.14273 4.33780 7747.02036 4.44360 7794.54095 4.54940 7883.67266 4.65520 8007.15383 4.76100 8158.44472 4.86680 8331.67761 5.07840 8723.63495 5.29000 9148.16434 5.39580 9364.09792 5.50160 9578.87078 5.60740 9790.30256 5.71320 9996.59401 5.81900 10196.28942 5.92480 10388.25316 6.03060 10571.63452 6.13640 10745.84642 6.24220 10910.53047 6.45380 11210.86077 6.66540 11473.23799 6.77120 11590.89888 6.87700 11700.06707 6.98280 11801.18844 7.08860 11894.73007 7.19440 11981.16999 7.30020 12060.97539 7.40600 12134.60591 7.51180 12202.50457 7.61760 12265.08920 7.72340 12322.75776 7.82920 12375.88418 7.93500 12424.81674 8.04080 12469.88572 8.14660 12511.39084 8.25240 12549.61843 8.35820 12584.82821 8.46400 12617.26541 8.56980 12647.15356 8.67560 12674.70130 8.78140 12700.09783 10.47420 12921.08037 10.58000 12927.79200 10.68580 12934.01750 10.79160 12939.79429 10.89740 12945.15522 11.00320 12950.13275 11.10900 12954.75600 11.21480 12959.05360 11.32060 12963.04768 11.42640 12966.76195 11.53220 12970.21706 11.63800 12973.43283 11.74380 12976.42593 11.84960 12979.21273 11.95540 12981.80821 12.69600 12995.68394 12.80180 12997.17737 12.90760 12998.57465 13.01340 12999.88154 13.11920 13001.10723 13.22500 13002.25605 13.33080 13003.33279 13.43660 13004.34454 13.54240 13005.29634 13.64820 13006.19105 13.75400 13007.03444 13.96560 13008.57806 14.07140 13009.28617 14.17720 13009.95437 14.28300 13010.58679 14.38880 13011.18527 14.49460 13011.75218 14.60040 13012.28883 14.70620 13012.79808 14.81200 13013.27995 14.91780 13013.73860 15.02360 13014.17387 15.12940 13014.58778 15.23520 13014.98050 15.34100 13015.35330 15.44680 13015.70921 15.55260 13016.04644 15.65840 13016.36762 15.76420 13016.67344 15.87000 13016.96459 15.97580 13017.24123 16.08160 13017.50440 16.18740 13017.75589 16.29320 13017.99428 16.39900 13018.22176 16.50480 13018.43828 16.61060 13018.64576 16.71640 13018.84265 16.82220 13019.03046 16.92800 13019.20966 17.03380 13019.38093 17.13960 13019.54423 17.66860 13020.25647 17.77440 13020.38001 17.88020 13020.49875 17.98600 13020.61211 18.09180 13020.72085 18.19760 13020.82488 18.30340 13020.92486 18.40920 13021.01996 18.51500 13021.11112 18.62080 13021.19970 18.72660 13021.28368 18.83240 13021.36402 18.93820 13021.44210 19.04400 13021.51692 19.14980 13021.58867 19.25560 13021.65703 19.36140 13021.72350 19.46720 13021.78713 19.67880 13021.90797 19.78460 13021.96444 19.89040 13022.01894 19.99620 13022.07206 20.10200 13022.12363 20.20780 13022.17173 20.31360 13022.21947 20.41940 13022.26591 20.63100 13022.35311 20.73680 13022.39406 20.84260 13022.43400 20.94840 13022.47266 21.16000 13022.54640 21.26580 13022.58088 21.37160 13022.61473 21.47740 13022.64811 21.68900 13022.71051 21.79480 13022.74096 21.90060 13022.76966 22.11220 13022.82438 22.21800 13022.85165 22.32380 13022.87693 22.53540 13022.92546 23.17020 13023.05626 23.27600 13023.07548 23.38180 13023.09484 23.48760 13023.11298 23.80500 13023.16509 23.91080 13023.18144 24.01660 13023.19721 24.12240 13023.21321 24.22820 13023.22773 24.33400 13023.24291 24.43980 13023.25688 24.54560 13023.27033 24.65140 13023.28377 24.75720 13023.29729 24.86300 13023.30954 24.96880 13023.32197 25.07460 13023.33391 25.18040 13023.34569 25.28620 13023.35650 25.39200 13023.36808 25.49780 13023.37833 25.60360 13023.38904 25.70940 13023.39832 25.81520 13023.40888 25.92100 13023.41845 26.02680 13023.42694 26.13260 13023.43629 26.23840 13023.44478 26.34420 13023.45263 26.45000 13023.46121 C ^2Pi state ========================================= R E ========================================= 2.11200 25829.76686 2.21760 25032.33078 2.32320 23939.29626 2.42880 22590.93514 2.53440 21063.68922 2.64000 19452.30633 2.74560 17850.16161 2.85120 16334.39021 2.95680 14959.16630 3.06240 13756.08664 3.16800 12738.25040 3.27360 11905.31353 3.37920 11247.97267 3.48480 10751.52536 3.59040 10398.44046 3.69600 10170.14396 3.80160 10048.23066 3.90720 10015.19705 4.01280 10054.88220 4.11840 10152.67261 4.22400 10295.55744 4.32960 10472.08729 4.43520 10672.29208 4.54080 10887.57021 4.64640 11110.59228 4.75200 11335.23423 4.85760 11556.51805 5.06880 11974.64584 5.28000 12346.57968 5.38560 12513.51358 5.49120 12668.27319 5.59680 12811.84582 5.70240 12945.50117 5.80800 13070.62954 5.91360 13188.59984 6.01920 13300.62699 6.12480 13407.66195 6.23040 13510.30567 6.44160 13702.89650 6.65280 13876.28973 6.75840 13954.42408 6.86400 14026.23061 6.96960 14091.47731 7.07520 14150.15405 7.18080 14202.45100 7.28640 14248.71751 7.39200 14289.40721 7.49760 14325.03108 7.60320 14356.12002 7.70880 14383.19592 7.81440 14406.74835 7.92000 14427.23142 8.02560 14445.05250 8.13120 14460.57223 8.23680 14474.10675 8.34240 14485.93360 8.44800 14496.28972 8.55360 14505.38114 8.65920 14513.38261 8.76480 14520.44541 10.45440 14570.71470 10.56000 14571.99841 10.66560 14573.18333 10.77120 14574.27796 10.87680 14575.29015 10.98240 14576.22768 11.08800 14577.09734 11.19360 14577.90478 11.29920 14578.65558 11.40480 14579.35430 11.51040 14580.00471 11.61600 14580.61134 11.72160 14581.17739 11.82720 14581.70595 11.93280 14582.20026 12.67200 14584.88941 12.77760 14585.18594 12.88320 14585.46556 12.98880 14585.72866 13.09440 14585.97745 13.20000 14586.21216 13.30560 14586.43361 13.41120 14586.64319 13.51680 14586.84162 13.62240 14587.02989 13.72800 14587.20821 13.93920 14587.53832 14.04480 14587.69181 14.15040 14587.83710 14.25600 14587.97595 14.36160 14588.10781 14.46720 14588.23421 14.57280 14588.35414 14.67840 14588.46910 14.78400 14588.57815 14.88960 14588.68298 14.99520 14588.78337 15.10080 14588.87897 15.20640 14588.97034 15.31200 14589.05747 15.41760 14589.14156 15.52320 14589.22193 15.62880 14589.29818 15.73440 14589.37183 15.84000 14589.44208 15.94560 14589.50913 16.05120 14589.57366 16.15680 14589.63515 16.26240 14589.69358 16.36800 14589.75023 16.47360 14589.80406 16.57920 14589.85672 16.68480 14589.90585 16.79040 14589.95368 16.89600 14589.99878 17.00160 14590.04277 17.10720 14590.08512 17.63520 14590.26925 17.74080 14590.30176 17.84640 14590.33328 17.95200 14590.36319 18.05760 14590.39208 18.16320 14590.41953 18.26880 14590.44633 18.37440 14590.47176 18.48000 14590.49635 18.58560 14590.52070 18.69120 14590.54353 18.79680 14590.56512 18.90240 14590.58686 19.00800 14590.60759 19.11360 14590.62807 19.21920 14590.64689 19.32480 14590.66545 19.43040 14590.68347 19.53600 14590.70075 19.64160 14590.71765 19.74720 14590.73279 19.85280 14590.74798 19.95840 14590.76403 20.06400 14590.77950 20.16960 14590.79393 20.27520 14590.80814 20.38080 14590.82267 20.48640 14590.83536 20.59200 14590.84873 20.69760 14590.86110 20.80320 14590.87347 20.90880 14590.88530 21.01440 14590.89693 21.12000 14590.90840 21.22560 14590.91944 21.43680 14590.94087 21.54240 14590.95085 21.64800 14590.96089 21.75360 14590.97101 21.85920 14590.98033 21.96480 14590.98988 22.07040 14590.99870 22.17600 14591.00797 22.28160 14591.01674 22.38720 14591.02466 22.49280 14591.03339 23.12640 14591.07849 23.23200 14591.08538 23.33760 14591.09238 23.44320 14591.09835 23.54880 14591.10578 23.65440 14591.11199 23.76000 14591.11738 23.86560 14591.12351 23.97120 14591.12886 24.07680 14591.13501 24.18240 14591.14005 24.28800 14591.14577 24.39360 14591.15108 24.49920 14591.15596 24.60480 14591.16051 24.71040 14591.16567 24.81600 14591.17055 24.92160 14591.17478 25.02720 14591.17952 25.13280 14591.18345 25.23840 14591.18759 25.34400 14591.19162 25.44960 14591.19561 25.55520 14591.19989 25.66080 14591.20299 25.76640 14591.20661 25.87200 14591.21010 25.97760 14591.21346 26.08320 14591.21693 26.18880 14591.21987 26.29440 14591.22210 26.40000 14591.22573 D ^2Sigma state ======================================== R E ========================================= 2.11200 35279.13155 2.21760 34616.01087 2.32320 33209.31524 2.42880 31008.99113 2.53440 28305.16984 2.64000 25469.30850 2.74560 22742.73961 2.85120 20251.14980 2.95680 18050.93611 3.06240 16161.26915 3.16800 14584.03918 3.27360 13315.26648 3.37920 12346.42962 3.48480 11653.99894 3.59040 11192.78136 3.69600 10909.36486 3.80160 10757.13029 3.90720 10699.22245 4.01280 10706.05860 4.11840 10753.08939 4.22400 10820.44508 4.32960 10894.34570 4.43520 10968.51923 4.54080 11043.11761 4.64640 11121.38141 4.75200 11206.57404 4.85760 11300.65397 5.06880 11516.83726 5.28000 11765.04969 5.38560 11897.92725 5.49120 12034.74768 5.59680 12174.11416 5.70240 12314.70075 5.80800 12455.25905 5.91360 12594.63471 6.01920 12731.76625 6.12480 12865.69718 6.23040 12995.57468 6.44160 13240.33123 6.65280 13461.54107 6.75840 13562.43895 6.86400 13656.63625 6.96960 13744.09409 7.07520 13824.87520 7.18080 13899.12570 7.28640 13967.06708 7.39200 14028.97709 7.49760 14085.17919 7.60320 14136.02711 7.70880 14181.89464 7.81440 14223.15999 7.92000 14260.20472 8.02560 14293.39999 8.13120 14323.10206 8.23680 14349.64652 8.34240 14373.35289 8.44800 14394.51362 8.55360 14413.39785 8.65920 14430.25161 8.76480 14445.29912 10.45440 14553.67197 10.56000 14556.29750 10.66560 14558.70034 10.77120 14560.90156 10.87680 14562.92036 10.98240 14564.77520 11.08800 14566.48089 11.19360 14568.05172 11.29920 14569.50040 11.40480 14570.83729 11.51040 14572.07324 11.61600 14573.21632 11.72160 14574.27459 11.82720 14575.25576 11.93280 14576.16659 12.67200 14580.99809 12.77760 14581.51768 12.88320 14582.00467 12.98880 14582.46131 13.09440 14582.89000 13.20000 14583.29257 13.30560 14583.67181 13.41120 14584.02864 13.51680 14584.36546 13.62240 14584.68283 13.72800 14584.98356 13.93920 14585.53545 14.04480 14585.78974 14.15040 14586.03085 14.25600 14586.25949 14.36160 14586.47640 14.46720 14586.68236 14.57280 14586.87739 14.67840 14587.06362 14.78400 14587.23952 14.88960 14587.40760 14.99520 14587.56696 15.10080 14587.71971 15.20640 14587.86427 15.31200 14588.00144 15.41760 14588.13313 15.52320 14588.25744 15.62880 14588.37612 15.73440 14588.48938 15.84000 14588.59727 15.94560 14588.69973 16.05120 14588.79724 16.15680 14588.89061 16.26240 14588.97919 16.36800 14589.06366 16.47360 14589.14416 16.57920 14589.22120 16.68480 14589.29444 16.79040 14589.36382 16.89600 14589.43109 17.00160 14589.49421 17.10720 14589.55553 17.63520 14589.82143 17.74080 14589.86783 17.84640 14589.91254 17.95200 14589.95539 18.05760 14589.99596 18.16320 14590.03511 18.26880 14590.07306 18.37440 14590.10931 18.48000 14590.14368 18.58560 14590.17812 18.69120 14590.21002 18.79680 14590.24134 18.90240 14590.27139 19.00800 14590.30028 19.11360 14590.32821 19.21920 14590.35525 19.32480 14590.38136 19.43040 14590.40660 19.64160 14590.45441 19.74720 14590.47734 19.85280 14590.49919 19.95840 14590.52098 20.06400 14590.54200 20.16960 14590.56127 20.27520 14590.58139 20.38080 14590.60092 20.59200 14590.63734 20.69760 14590.65493 20.80320 14590.67199 20.90880 14590.68846 21.12000 14590.72022 21.22560 14590.73488 21.33120 14590.75000 21.43680 14590.76476 21.64800 14590.79233 21.75360 14590.80630 21.85920 14590.81875 22.07040 14590.84389 22.17600 14590.85626 22.28160 14590.86817 22.49280 14590.89027 23.12640 14590.95230 23.23200 14590.96133 23.33760 14590.97057 23.44320 14590.97959 23.76000 14591.00507 23.86560 14591.01270 23.97120 14591.02081 24.07680 14591.02885 24.18240 14591.03631 24.28800 14591.04378 24.39360 14591.05097 24.49920 14591.05735 24.60480 14591.06429 24.71040 14591.07158 24.81600 14591.07701 24.92160 14591.08416 25.02720 14591.08999 25.13280 14591.09627 25.23840 14591.10194 25.34400 14591.10801 25.44960 14591.11286 25.55520 14591.11907 25.66080 14591.12427 25.76640 14591.12953 25.87200 14591.13451 25.97760 14591.13909 26.08320 14591.14433 26.18880 14591.14915 26.29440 14591.15344 26.40000 14591.15826 a ^4Pi state ======================================== R E ========================================= 2.11200 28039.20886 2.21760 27090.89222 2.32320 25857.91536 2.42880 24462.10427 2.53440 22985.15742 2.64000 21487.77388 2.74560 20019.33984 2.85120 18621.36796 2.95680 17327.40120 3.06240 16161.79843 3.16800 15139.13662 3.27360 14264.91039 3.37920 13537.17421 3.48480 12948.53218 3.59040 12487.99794 3.69600 12142.53201 3.80160 11898.25336 3.90720 11741.27977 4.01280 11658.30516 4.11840 11636.93855 4.22400 11665.87457 4.32960 11734.96271 4.43520 11835.20629 4.54080 11958.71248 4.64640 12098.64882 4.75200 12249.17105 4.85760 12405.35794 5.06880 12719.28630 5.28000 13017.02331 5.38560 13155.37382 5.49120 13285.38706 5.59680 13406.57383 5.70240 13518.75694 5.80800 13621.99335 5.91360 13716.52040 6.01920 13802.69832 6.12480 13880.97486 6.23040 13951.84828 6.44160 14073.49646 6.65280 14171.86583 6.75840 14213.58358 6.86400 14250.94903 6.96960 14284.39052 7.07520 14314.30634 7.18080 14341.06005 7.28640 14364.98694 7.39200 14386.38858 7.49760 14405.53701 7.60320 14422.67772 7.70880 14438.03198 7.81440 14451.79427 7.92000 14464.14193 8.02560 14475.23134 8.13120 14485.20052 8.23680 14494.17241 8.34240 14502.25821 8.44800 14509.55336 8.55360 14516.14512 8.65920 14522.10893 8.76480 14527.51245 10.45440 14570.93049 10.56000 14572.17067 10.66560 14573.32047 10.77120 14574.38719 10.87680 14575.37692 10.98240 14576.29639 11.08800 14577.15153 11.19360 14577.94795 11.29920 14578.68941 11.40480 14579.38100 11.51040 14580.02570 11.61600 14580.62750 11.72160 14581.19037 11.82720 14581.71596 11.93280 14582.20785 12.67200 14584.89034 12.77760 14585.18663 12.88320 14585.46613 12.98880 14585.72914 13.09440 14585.97782 13.20000 14586.21251 13.30560 14586.43389 13.41120 14586.64333 13.51680 14586.84180 13.62240 14587.03007 13.72800 14587.20861 13.93920 14587.53858 14.04480 14587.69208 14.15040 14587.83752 14.25600 14587.97614 14.36160 14588.10824 14.46720 14588.23439 14.57280 14588.35448 14.67840 14588.46928 14.78400 14588.57831 14.88960 14588.68320 14.99520 14588.78360 15.10080 14588.87913 15.20640 14588.97061 15.31200 14589.05775 15.41760 14589.14171 15.52320 14589.22210 15.62880 14589.29831 15.73440 14589.37204 15.84000 14589.44218 15.94560 14589.50925 16.05120 14589.57376 16.15680 14589.63546 16.26240 14589.69395 16.36800 14589.75060 16.47360 14589.80444 16.57920 14589.85703 16.68480 14589.90597 16.79040 14589.95388 16.89600 14589.99894 17.00160 14590.04306 17.10720 14590.08522 17.63520 14590.26938 17.74080 14590.30179 17.84640 14590.33338 17.95200 14590.36327 18.05760 14590.39246 18.16320 14590.41958 18.26880 14590.44651 18.37440 14590.47206 18.48000 14590.49655 18.58560 14590.52080 18.69120 14590.54374 18.79680 14590.56542 18.90240 14590.58713 19.00800 14590.60776 19.11360 14590.62844 19.21920 14590.64699 19.32480 14590.66562 19.43040 14590.68360 19.53600 14590.70100 19.64160 14590.71767 19.74720 14590.73514 19.85280 14590.75202 19.95840 14590.76663 20.06400 14590.78078 20.16960 14590.79486 20.27520 14590.80883 20.38080 14590.82286 20.48640 14590.83574 20.59200 14590.84875 20.69760 14590.86120 20.80320 14590.87379 20.90880 14590.88544 21.01440 14590.89719 21.12000 14590.90852 21.22560 14590.91982 21.43680 14590.94117 21.54240 14590.95104 21.64800 14590.96106 21.75360 14590.97114 21.85920 14590.98053 21.96480 14590.99003 22.07040 14590.99900 22.17600 14591.00811 22.28160 14591.01680 22.38720 14591.02493 22.49280 14591.03359 23.12640 14591.07881 23.23200 14591.08560 23.33760 14591.09270 23.44320 14591.09869 23.54880 14591.10606 23.65440 14591.11206 23.76000 14591.11756 23.86560 14591.12383 23.97120 14591.12918 24.07680 14591.13510 24.18240 14591.14039 24.28800 14591.14601 24.39360 14591.15137 24.49920 14591.15620 24.60480 14591.16077 24.71040 14591.16604 24.81600 14591.17070 24.92160 14591.17493 25.02720 14591.17986 25.13280 14591.18358 25.23840 14591.18770 25.34400 14591.19171 25.44960 14591.19583 25.55520 14591.19999 25.66080 14591.20307 25.76640 14591.20695 25.87200 14591.21044 25.97760 14591.21351 26.08320 14591.21709 26.18880 14591.21994 26.29440 14591.22237 26.40000 14591.22577 b ^4Sigma state =================================== R E =================================== 2.11200 32481.59873 2.21760 31953.95375 2.32320 31105.72294 2.42880 30026.26677 2.53440 28792.18417 2.64000 27473.27508 2.74560 26132.33104 2.85120 24821.98546 2.95680 23582.26177 3.06240 22440.60407 3.16800 21413.71769 3.27360 20509.86176 3.37920 19730.44333 3.48480 19070.99114 3.59040 18521.28267 3.69600 18064.01837 3.80160 17666.21995 3.90720 17255.87768 4.01280 16794.29349 4.11840 16353.07895 4.22400 15968.22514 4.32960 15641.91694 4.43520 15368.43178 4.54080 15140.79820 4.64640 14952.39773 4.75200 14797.34577 4.85760 14670.53801 5.06880 14484.78749 5.28000 14367.37770 5.38560 14327.81627 5.49120 14298.33020 5.59680 14277.28098 5.70240 14263.27732 5.80800 14255.12505 5.91360 14251.80550 6.01920 14252.43898 6.12480 14256.27119 6.23040 14262.65047 6.44160 14280.89546 6.65280 14303.61926 6.75840 14315.83747 6.86400 14328.30056 6.96960 14340.81589 7.07520 14353.23586 7.18080 14365.44153 7.28640 14377.34695 7.39200 14388.88625 7.49760 14400.01508 7.60320 14410.70431 7.70880 14420.93731 7.81440 14430.70380 7.92000 14440.00521 8.02560 14448.84731 8.13120 14457.23789 8.23680 14465.18724 8.34240 14472.71115 8.44800 14479.82413 8.55360 14486.54157 8.65920 14492.87894 8.76480 14498.85441 10.45440 14557.52477 10.56000 14559.54534 10.66560 14561.43667 10.77120 14563.20606 10.87680 14564.85970 10.98240 14566.40657 11.08800 14567.85245 11.19360 14569.20458 11.29920 14570.46904 11.40480 14571.65073 11.51040 14572.75627 11.61600 14573.78954 11.72160 14574.75643 11.82720 14575.65966 11.93280 14576.50555 12.67200 14581.09776 12.77760 14581.60127 12.88320 14582.07496 12.98880 14582.52059 13.09440 14582.94012 13.20000 14583.33457 13.30560 14583.70728 13.41120 14584.05838 13.51680 14584.39079 13.62240 14584.70405 13.72800 14585.00147 13.93920 14585.54827 14.04480 14585.80042 14.15040 14586.04012 14.25600 14586.26730 14.36160 14586.48276 14.46720 14586.68792 14.57280 14586.88192 14.67840 14587.06754 14.78400 14587.24266 14.88960 14587.41026 14.99520 14587.56913 15.10080 14587.72166 15.20640 14587.86581 15.31200 14588.00267 15.41760 14588.13424 15.52320 14588.25830 15.62880 14588.37685 15.73440 14588.49000 15.84000 14588.59778 15.94560 14588.70016 16.05120 14588.79776 16.15680 14588.89086 16.26240 14588.97943 16.36800 14589.06388 16.47360 14589.14433 16.57920 14589.22133 16.68480 14589.29456 16.79040 14589.36417 16.89600 14589.43120 17.00160 14589.49481 17.10720 14589.55557 17.63520 14589.82178 17.74080 14589.86817 17.84640 14589.91285 17.95200 14589.95556 18.05760 14589.99626 18.16320 14590.03519 18.26880 14590.07335 18.37440 14590.10952 18.48000 14590.14388 18.58560 14590.17816 18.69120 14590.21016 18.79680 14590.24170 18.90240 14590.27144 19.00800 14590.30035 19.11360 14590.32848 19.21920 14590.35532 19.32480 14590.38139 19.43040 14590.40665 19.64160 14590.45470 19.74720 14590.47744 19.85280 14590.49937 19.95840 14590.52107 20.06400 14590.54204 20.16960 14590.56164 20.27520 14590.58159 20.38080 14590.60111 20.59200 14590.63768 20.69760 14590.65515 20.80320 14590.67212 20.90880 14590.68859 21.12000 14590.72038 21.22560 14590.73525 21.33120 14590.75031 21.43680 14590.76481 21.64800 14590.79261 21.75360 14590.80651 21.85920 14590.81892 22.07040 14590.84420 22.17600 14590.85627 22.28160 14590.86826 22.49280 14590.89056 23.12640 14590.95232 23.23200 14590.96152 23.33760 14590.97089 23.44320 14590.97964 23.76000 14591.00509 23.86560 14591.01290 23.97120 14591.02120 24.07680 14591.02909 24.18240 14591.03646 24.28800 14591.04391 24.39360 14591.05114 24.49920 14591.05764 24.60480 14591.06457 24.71040 14591.07162 24.81600 14591.07735 24.92160 14591.08431 25.02720 14591.09001 25.13280 14591.09635 25.23840 14591.10196 25.34400 14591.10818 25.44960 14591.11316 25.55520 14591.11920 25.66080 14591.12435 25.76640 14591.12969 25.87200 14591.13462 25.97760 14591.14007 26.08320 14591.14466 26.18880 14591.14928 26.29440 14591.15346 26.40000 14591.15829 Table 2. Theoretical potential energy curves for the ground and exited B state of KSr. Results for the RCCSD(T) approach. X state ======================================== R E ======================================== 1.58753 176932.78000 1.64045 150746.53000 1.69337 128660.30000 1.74628 110121.10000 1.79920 94608.89200 1.85212 81646.41800 1.90504 70788.52000 1.95795 61663.43000 2.01087 53969.17200 2.06379 47459.84300 2.11671 41934.67000 2.16963 37238.85000 2.22254 33274.98200 2.27546 29933.54200 2.32838 27040.96500 2.38130 24472.31700 2.43421 22187.22100 2.48713 20154.90900 2.54005 18326.89500 2.59297 16663.09700 2.64588 15136.61500 2.69880 13727.57300 2.75172 12420.24200 2.80464 11202.73100 2.85756 10066.86300 2.91047 9006.44420 2.96339 8017.23330 3.01631 7095.71150 3.06923 6239.36540 3.12214 5445.74550 3.17506 4712.80020 3.22798 4038.26290 3.28090 3419.96320 3.33382 2855.46460 3.38673 2342.31540 3.43965 1877.85550 3.49257 1459.39680 3.54549 1084.14240 3.59840 749.31475 3.65132 452.10707 3.70424 189.73348 3.75716 -40.51120 3.81007 -241.14890 3.86299 -414.64316 3.91591 -563.49639 3.96883 -690.07766 4.02175 -796.57933 4.07466 -885.02243 4.12758 -957.26406 4.18050 -1015.00570 4.23342 -1059.80260 4.28633 -1093.10480 4.33925 -1116.34550 4.39217 -1130.82300 4.44509 -1137.67440 4.49800 -1137.91560 4.55092 -1132.48180 4.60384 -1122.20880 4.65676 -1107.84690 4.70968 -1090.06060 4.76259 -1069.44500 4.81551 -1046.52300 4.86843 -1021.75730 4.92135 -995.55338 4.97426 -968.26544 5.02718 -940.20119 5.08010 -911.62768 5.13302 -882.77344 5.18593 -853.83472 5.23885 -824.97879 5.29177 -796.34635 5.34469 -768.04969 5.39761 -740.20099 5.45052 -712.88305 5.50344 -686.11262 5.55636 -659.93478 5.60928 -634.54796 5.66219 -610.06475 5.71511 -586.26633 5.76803 -562.98288 5.82095 -540.37883 5.87386 -518.59059 5.92678 -497.48109 5.97970 -476.95761 6.03262 -457.24002 6.08554 -438.48339 6.13845 -420.47172 6.19137 -403.00724 6.24429 -386.16113 6.29721 -370.00848 6.35012 -354.47239 6.40304 -339.48495 6.45596 -325.10324 6.50888 -311.37355 6.56179 -298.23673 6.61471 -285.62925 6.66763 -273.53744 6.72055 -261.95406 6.77347 -250.85895 6.82638 -240.23050 6.87930 -230.05047 6.93222 -220.30204 6.98514 -210.96995 7.03805 -202.03945 7.09097 -193.49594 7.14389 -185.32505 7.19681 -177.51214 7.24972 -170.04087 7.30264 -162.89518 7.35556 -156.05978 7.40848 -149.52020 7.46140 -143.26279 7.51431 -137.27501 7.56723 -131.54501 7.62015 -126.06144 7.67307 -120.81346 7.72598 -115.79111 7.77890 -110.98639 7.83182 -106.39178 7.88474 -101.99989 7.93766 -97.80341 7.99057 -93.79476 8.04349 -89.96490 8.09641 -86.30490 8.14933 -82.80630 8.20224 -79.46113 8.25516 -76.26186 8.30808 -73.20135 8.36100 -70.27288 8.41391 -67.47007 8.46683 -64.78689 8.51975 -62.21780 8.57267 -59.75809 8.62559 -57.40337 8.67850 -55.14944 8.73142 -52.99220 8.78434 -50.92776 8.83726 -48.95233 8.89017 -47.06228 8.94309 -45.25412 8.99601 -43.06326 9.04893 -41.43354 9.10184 -39.87570 9.15476 -38.38643 9.20768 -36.96268 9.26060 -35.60155 9.31352 -34.30022 9.36643 -33.05584 9.41935 -31.86548 9.47227 -30.72611 9.52519 -29.63464 9.57810 -28.58795 9.63102 -27.58303 9.68394 -26.61706 9.73686 -25.68751 9.78977 -24.79219 9.84269 -23.92930 9.89561 -23.09739 9.94853 -22.29539 10.00145 -21.52248 10.05436 -20.77807 10.10728 -20.06161 10.16020 -19.37253 10.21312 -18.71019 10.26603 -18.07384 10.31895 -17.46263 10.37187 -16.87559 10.42479 -16.31167 10.47770 -15.76982 10.53062 -15.24895 10.58354 -14.74808 10.63646 -14.46064 10.68938 -14.00503 10.74229 -13.56616 10.79521 -13.14331 10.84813 -12.73583 10.90105 -12.34307 10.95396 -11.96444 11.00688 -11.59934 11.05980 -11.24723 11.11272 -10.90758 11.16563 -10.57988 11.21855 -10.26367 11.27147 -9.95847 11.32439 -9.66385 11.37731 -9.37940 11.43022 -9.10471 11.48314 -8.83940 11.53606 -8.58310 11.58898 -8.33547 11.64189 -8.09617 11.69481 -7.86488 11.74773 -7.64129 11.80065 -7.42512 11.85356 -7.21608 11.90648 -7.01391 11.95940 -6.81833 12.01232 -6.62912 12.06524 -6.44604 12.11815 -6.26885 12.17107 -6.09734 12.22399 -5.93130 12.27691 -5.77054 12.32982 -5.61486 12.38274 -5.46408 12.43566 -5.31802 12.48858 -5.17652 12.54149 -5.03940 12.59441 -4.90653 12.64733 -4.77774 12.70025 -4.65289 12.75317 -4.53185 12.80608 -4.41449 12.85900 -4.30066 12.91192 -4.19027 12.96484 -4.08318 13.01775 -3.97928 13.07067 -3.87846 13.12359 -3.78063 13.17651 -3.68567 13.22943 -3.59350 13.28234 -3.50402 13.33526 -3.41713 13.38818 -3.33276 13.44110 -3.25082 13.49401 -3.17123 13.54693 -3.09391 13.59985 -3.01880 13.65277 -2.94581 13.70568 -2.87488 13.75860 -2.80594 13.81152 -2.73893 13.86444 -2.67379 13.91736 -2.61045 13.97027 -2.54887 14.02319 -2.48898 14.07611 -2.43074 14.12903 -2.37408 14.18194 -2.31896 14.23486 -2.26534 14.28778 -2.21317 14.34070 -2.16239 14.39361 -2.11298 14.44653 -2.06488 14.49945 -2.01806 14.55237 -1.97248 14.60529 -1.92810 14.65820 -1.88489 14.71112 -1.84280 14.76404 -1.80182 14.81696 -1.76189 14.86987 -1.72300 14.92279 -1.68511 14.97571 -1.64819 15.02863 -1.61222 15.08154 -1.57716 15.13446 -1.54299 15.18738 -1.50969 15.24030 -1.47722 15.29322 -1.44557 15.34613 -1.41471 15.39905 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