Ab initio calculation of the ground and first excited states of the lithium dimer

JianJun Qi,YuYao Bai,QianQian Guo,Yong-Chang Han,Maksim B Shundalau

Table 4. The eigenenergies of vibrational levels for the ground state ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ of Li2, relative to the bottom of the potential well (cm−1).

Vibrational levels 7Li2 Exp. of 7Li2 [21] δ 6Li2 6Li7Li 0 173.945 07 175.032 0.62% 180.945 46 187.679 75 1 514.991 96 521.2611 1.20% 535.682 43 555.5745 2 851.009 63 862.2642 1.31% 884.9692 917.597 74 3 1181.955 78 1197.9974 1.34% 1228.757 25 1273.694 39 4 1507.7793 1528.4128 1.35% 1566.987 78 1623.797 43 5 1828.420 39 1853.4573 1.35% 1899.5918 1967.8281 6 2143.810 68 2173.0721 1.35% 2226.490 22 2305.695 88 7 2453.873 11 2487.1914 1.34% 2547.593 81 2637.298 48 8 2758.521 94 2795.7419 1.33% 2862.803 03 2962.521 61 9 3057.6625 3090.6412 1.07% 3172.007 88 3281.238 74 10 3351.191 03 3395.7978 1.31% 3475.087 47 3593.310 57 11 3638.994 29 3687.1094 1.30% 3771.909 67 3898.584 58 12 3920.949 17 3972.4624 1.30% 4062.330 54 4196.894 17 13 4196.922 17 4251.7309 1.29% 4346.193 57 4488.057 89 14 4466.768 81 4524.7756 1.28% 4623.328 95 4771.878 24 15 4730.3328 4791.4274 1.28% 4893.552 49 5048.140 41 16 4987.445 23 5051.5343 1.27% 5156.664 47 5316.610 74 17 5237.923 51 5304.9322 1.26% 5412.448 22 5577.034 79 18 5481.570 11 5551.3992 1.26% 5660.668 47 5829.135 24 19 5718.171 18 5790.7056 1.25% 5901.069 42 6072.609 25 20 5947.494 87 6022.6578 1.25% 6133.372 45 6307.1254 21 6169.289 37 6246.9482 1.24% 6357.2735 6532.320 18 22 6383.280 71 6463.314 1.24% 6572.439 91 6747.793 77 23 6589.170 09 6671.3979 1.23% 6778.506 85 6953.105 17 24 6786.6309 6870.8931 1.23% 6975.073 19 7147.766 69 25 6975.305 31 7061.4199 1.22% 7161.696 76 7331.237 74 26 7154.8003 7242.5556 1.21% 7337.889 15 7502.918 41 27 7324.6835 7413.8431 1.20% 7503.110 37 7662.143 36 28 7484.478 69 7574.8736 1.19% 7656.763 83 7808.178 19 29 7633.661 69 7724.9165 1.18% 7798.193 26 7940.221 94 30 7771.657 56 7863.7083 1.17% 7926.684 64 8057.423 82 31 7897.841 32 7990.4162 1.16% 8041.479 8158.929 24 32 8011.546 26 8104.473 1.15% 8141.807 58 8243.978 73 33 8112.0875 8205.2323 1.14% 8226.966 99 8312.078 42 34 8198.813 46 8292.0293 1.12% 8296.4519 8363.196 35 8271.200 14 8364.3066 1.11% 8350.124 34 8397.803 78 36 8328.9873 8421.6123 1.10% 8388.2943 8417.116 82 37 8372.291 21 8463.9648 1.08% 8411.709 99 8425.784 12 38 8401.576 36 — — 8423.144 09 — 39 8418.019 85 — — 8427.9374 — 40 8425.784 71 — — — —