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

Vibrational levels 7Li2 Exp. of 7Li2 [11] δ Vibrational levels 7Li2 Exp. of 7Li2 [11] δ 0 127.568 43 127.2989 0.21% 38 7428.303 59 7490.7088 0.83% 1 376.880 56 379.5847 0.72% 39 7552.610 13 7614.4744 0.81% 2 623.157 98 628.7628 0.90% 40 7672.434 98 7733.6054 0.79% 3 866.395 79 874.8276 0.97% 41 7787.653 52 7847.9802 0.77% 4 1106.592 87 1117.7878 1.01% 42 7898.142 05 7957.4828 0.75% 5 1343.751 17 1357.6575 1.03% 43 8003.781 36 8062.0058 0.72% 6 1577.875 08 1594.4510 1.05% 44 8104.461 43 8161.4558 0.70% 7 1808.9708 1828.1805 1.06% 45 8200.087 59 8255.7576 0.67% 8 2037.045 63 2058.8553 1.07% 46 8290.588 05 8344.8591 0.65% 9 2262.107 44 2286.4820 1.08% 47 8375.922 57 8428.7364 0.63% 10 2484.163 98 2511.0647 1.08% 48 8456.091 23 8507.398 0.60% 11 2703.222 39 2732.6056 1.09% 49 8531.141 77 8580.8882 0.58% 12 2919.288 62 2951.1052 1.09% 50 8601.173 15 8649.2902 0.56% 13 3132.366 96 3166.5620 1.09% 51 8666.3329 8712.7268 0.53% 14 3342.459 56 3378.9730 1.09% 52 8726.807 05 8771.36 0.51% 15 3549.566 06 3588.3326 1.09% 53 8782.803 46 8825.3883 0.48% 16 3753.683 18 3794.6329 1.09% 54 8834.532 03 8875.0421 0.46% 17 3954.804 38 3997.8627 1.09% 55 8882.186 98 8920.5765 0.43% 18 4152.919 62 4198.0072 1.09% 56 8925.936 07 8962.2626 0.41% 19 4348.015 4395.0479 1.08% 57 8965.920 77 9000.3768 0.38% 20 4540.0726 4588.9617 1.08% 58 9002.270 19 9035.1898 0.36% 21 4729.070 25 4779.7214 1.07% 59 9035.130 82 9066.9562 0.35% 22 4914.9813 4967.2950 1.06% 60 9064.709 43 9095.9063 0.34% 23 5097.774 47 5151.6462 1.06% 61 9091.312 89 9122.2439 0.34% 24 5277.413 68 5332.7340 1.05% 62 9115.350 98 9146.152 0.34% 25 5453.857 92 5510.5127 1.04% 63 9137.277 51 — — 26 5627.061 02 5684.9326 1.03% 64 9157.499 54 — — 27 5796.971 59 5855.9387 1.02% 65 9176.317 07 — — 28 5963.532 81 6023.4718 1.01% 66 9193.9154 — — 29 6126.6823 6187.4674 0.99% 67 9210.385 97 — — 30 6286.352 01 6347.8558 0.98% 68 9225.749 96 — — 31 6442.468 6504.5615 0.96% 69 9239.974 11 — — 32 6594.950 43 6657.503 0.95% 70 9252.977 34 — — 33 6743.713 35 6806.5922 0.93% 71 9264.627 73 — — 34 6888.664 74 6951.7343 0.92% 72 9274.726 95 — — 35 7029.706 44 7092.828 0.90% 73 9282.969 81 — — 36 7166.734 29 7229.7651 0.88% 74 9288.831 93 — — 37 7299.6384 7362.4316 0.86% — — — —