Open Access
Table A.5
Potential energy curves of X2Σ+, B′2Σ+, E2Σ+, A2Π, and C2Π in eV.
| R /a.u. | VX |  |
VE | VA | VC | R /a.u. | VX |  |
VE | VA | VC |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1.50 | 13.41818 | 16.99221 | 17.38957 | 14.95012 | 17.92819 | 5.00 | -0.33001 | 1.40878 | 3.92129 | 2.23825 | 4.20138 |
| 1.60 | 10.64389 | 14.28465 | 14.64626 | 12.29257 | 15.20152 | 5.10 | -0.28402 | 1.41854 | 3.94090 | 2.28866 | 4.20578 |
| 1.70 | 8.32247 | 12.02679 | 12.35396 | 10.06991 | 12.92664 | 5.20 | -0.24315 | 1.43440 | 3.95594 | 2.33461 | 4.21116 |
| 1.80 | 6.39080 | 10.15561 | 10.45011 | 8.22122 | 11.03962 | 5.30 | -0.20723 | 1.45589 | 3.96673 | 2.37626 | 4.21729 |
| 1.90 | 4.79209 | 8.61424 | 8.87832 | 6.69294 | 9.48424 | 5.40 | -0.17597 | 1.48243 | 3.97357 | 2.41386 | 4.22394 |
| 2.00 | 3.47622 | 7.35286 | 7.58861 | 5.43773 | 8.21084 | 5.50 | -0.14903 | 1.51341 | 3.97683 | 2.44767 | 4.23091 |
| 2.10 | 2.39928 | 6.32788 | 6.53702 | 4.41397 | 7.17587 | 5.60 | -0.12600 | 1.54819 | 3.97689 | 2.47796 | 4.23804 |
| 2.20 | 1.52336 | 5.50154 | 5.68538 | 3.58542 | 6.34159 | 5.70 | -0.10644 | 1.58614 | 3.97410 | 2.50502 | 4.24519 |
| 2.30 | 0.81593 | 4.84127 | 5.00082 | 2.92087 | 5.67557 | 5.80 | -0.08992 | 1.62663 | 3.96888 | 2.52913 | 4.25224 |
| 2.40 | 0.24932 | 4.31897 | 4.45528 | 2.39357 | 5.15016 | 5.90 | -0.07604 | 1.66910 | 3.96158 | 2.55057 | 4.25911 |
| 2.50 | -0.19987 | 3.91012 | 4.02516 | 1.98082 | 4.74193 | 6.00 | -0.06442 | 1.71302 | 3.95259 | 2.56960 | 4.26572 |
| 2.52 | -0.27740 | 3.83999 | 3.95124 | 1.91027 | 4.67256 | 6.10 | -0.05470 | 1.75790 | 3.94227 | 2.58647 | 4.27202 |
| 2.54 | -0.35118 | 3.77333 | 3.88102 | 1.84339 | 4.60692 | 6.20 | -0.04659 | 1.80333 | 3.93095 | 2.60140 | 4.27798 |
| 2.56 | -0.42133 | 3.70996 | 3.81441 | 1.78004 | 4.54490 | 6.30 | -0.03983 | 1.84894 | 3.91898 | 2.61460 | 4.28360 |
| 2.58 | -0.48798 | 3.64972 | 3.75128 | 1.72011 | 4.48636 | 6.40 | -0.03420 | 1.89441 | 3.90664 | 2.62627 | 4.28884 |
| 2.60 | -0.55127 | 3.59241 | 3.69154 | 1.66345 | 4.43117 | 6.50 | -0.02949 | 1.93945 | 3.89422 | 2.63658 | 4.29373 |
| 2.62 | -0.61132 | 3.53786 | 3.63510 | 1.60996 | 4.37921 | 6.60 | -0.02556 | 1.98383 | 3.88196 | 2.64567 | 4.29826 |
| 2.64 | -0.66824 | 3.48590 | 3.58188 | 1.55952 | 4.33035 | 6.70 | -0.02228 | 2.02733 | 3.87011 | 2.65369 | 4.30244 |
| 2.66 | -0.72215 | 3.43632 | 3.53179 | 1.51201 | 4.28450 | 6.80 | -0.01956 | 2.06979 | 3.85885 | 2.66073 | 4.30629 |
| 2.68 | -0.77315 | 3.38892 | 3.48478 | 1.46733 | 4.24152 | 6.90 | -0.01735 | 2.11104 | 3.84837 | 2.66684 | 4.30979 |
| 2.70 | -0.82136 | 3.34359 | 3.44075 | 1.42537 | 4.20132 | 7.00 | -0.01593 | 2.15021 | 3.83937 | 2.67162 | 4.31281 |
| 2.72 | -0.86688 | 3.30009 | 3.39964 | 1.38603 | 4.16380 | 7.10 | -0.01451 | 2.18938 | 3.83037 | 2.67639 | 4.31583 |
| 2.74 | -0.90980 | 3.25830 | 3.36136 | 1.34922 | 4.12884 | 7.20 | -0.01315 | 2.22642 | 3.82308 | 2.68062 | 4.31862 |
| 2.76 | -0.95022 | 3.21806 | 3.32582 | 1.31484 | 4.09636 | 7.30 | -0.01195 | 2.26189 | 3.81705 | 2.68440 | 4.32118 |
| 2.78 | -0.98824 | 3.17923 | 3.29291 | 1.28279 | 4.06627 | 7.40 | -0.01089 | 2.29574 | 3.81236 | 2.68776 | 4.32354 |
| 2.80 | -1.02395 | 3.14168 | 3.26253 | 1.25299 | 4.03847 | 7.50 | -0.00996 | 2.32793 | 3.80907 | 2.69074 | 4.32571 |
| 2.82 | -1.05743 | 3.10529 | 3.23457 | 1.22536 | 4.01287 | 7.60 | -0.00914 | 2.35842 | 3.80721 | 2.69339 | 4.32770 |
| 2.84 | -1.08876 | 3.06994 | 3.20892 | 1.19982 | 3.98940 | 7.70 | -0.00840 | 2.38722 | 3.80680 | 2.69574 | 4.32953 |
| 2.86 | -1.11804 | 3.03550 | 3.18545 | 1.17627 | 3.96797 | 7.80 | -0.00775 | 2.41431 | 3.80784 | 2.69783 | 4.33121 |
| 2.88 | -1.14533 | 3.00187 | 3.16406 | 1.15466 | 3.94851 | 7.90 | -0.00716 | 2.43971 | 3.81034 | 2.69968 | 4.33276 |
| 2.90 | -1.17071 | 2.96892 | 3.14463 | 1.13489 | 3.93093 | 8.00 | -0.00662 | 2.46345 | 3.81425 | 2.70134 | 4.33418 |
| 2.92 | -1.19426 | 2.93657 | 3.12705 | 1.11692 | 3.91517 | 8.10 | -0.00613 | 2.48556 | 3.81956 | 2.70281 | 4.33549 |
| 2.94 | -1.21604 | 2.90475 | 3.11123 | 1.10065 | 3.90117 | 8.20 | -0.00569 | 2.50608 | 3.82620 | 2.70411 | 4.33670 |
| 2.96 | -1.23610 | 2.87340 | 3.09708 | 1.08605 | 3.88884 | 8.30 | -0.00528 | 2.52508 | 3.83412 | 2.70528 | 4.33781 |
| 2.98 | -1.25451 | 2.84250 | 3.08454 | 1.07303 | 3.87813 | 8.40 | -0.00490 | 2.54260 | 3.84326 | 2.70633 | 4.33883 |
| 3.00 | -1.27133 | 2.81200 | 3.07353 | 1.06154 | 3.86896 | 8.50 | -0.00456 | 2.55873 | 3.85354 | 2.70726 | 4.33978 |
| 3.02 | -1.28661 | 2.78188 | 3.06400 | 1.05152 | 3.86128 | 8.60 | -0.00423 | 2.57352 | 3.86489 | 2.70809 | 4.34066 |
| 3.04 | -1.30042 | 2.75209 | 3.05588 | 1.04292 | 3.85503 | 8.70 | -0.00393 | 2.58706 | 3.87720 | 2.70884 | 4.34146 |
| 3.06 | -1.31280 | 2.72260 | 3.04909 | 1.03566 | 3.85015 | 8.80 | -0.00365 | 2.59943 | 3.89041 | 2.70951 | 4.34221 |
| 3.08 | -1.32381 | 2.69340 | 3.04360 | 1.02971 | 3.84659 | 8.90 | -0.00339 | 2.61069 | 3.90442 | 2.71011 | 4.34290 |
| 3.10 | -1.33351 | 2.66446 | 3.03933 | 1.02501 | 3.84427 | 9.00 | -0.00314 | 2.62094 | 3.91914 | 2.71065 | 4.34355 |
| 3.12 | -1.34195 | 2.63579 | 3.03622 | 1.02150 | 3.84315 | 9.10 | -0.00291 | 2.63025 | 3.93449 | 2.71113 | 4.34414 |
| 3.14 | -1.34918 | 2.60736 | 3.03423 | 1.01913 | 3.84319 | 9.20 | -0.00270 | 2.63868 | 3.95038 | 2.71157 | 4.34469 |
| 3.16 | -1.35524 | 2.57920 | 3.03329 | 1.01787 | 3.84432 | 9.30 | -0.00250 | 2.64632 | 3.96671 | 2.71197 | 4.34520 |
| 3.18 | -1.36019 | 2.55130 | 3.03335 | 1.01766 | 3.84651 | 9.40 | -0.00231 | 2.65323 | 3.98342 | 2.71232 | 4.34568 |
| 3.20 | -1.36406 | 2.52368 | 3.03437 | 1.01845 | 3.84971 | 9.50 | -0.00213 | 2.65947 | 4.00041 | 2.71265 | 4.34612 |
| 3.22 | -1.36691 | 2.49633 | 3.03630 | 1.02021 | 3.85386 | 9.60 | -0.00196 | 2.66510 | 4.01762 | 2.71294 | 4.34653 |
| 3.24 | -1.36877 | 2.46928 | 3.03909 | 1.02289 | 3.85894 | 9.70 | -0.00180 | 2.67019 | 4.03496 | 2.71320 | 4.34691 |
| 3.26 | -1.36968 | 2.44253 | 3.04271 | 1.02646 | 3.86488 | 9.80 | -0.00165 | 2.67477 | 4.05236 | 2.71345 | 4.34726 |
| 3.28 | -1.36969 | 2.41611 | 3.04709 | 1.03086 | 3.87167 | 9.90 | -0.00151 | 2.67891 | 4.06974 | 2.71366 | 4.34760 |
| 3.30 | -1.36882 | 2.39001 | 3.05220 | 1.03607 | 3.87924 | 10.00 | -0.00138 | 2.68263 | 4.08705 | 2.71386 | 4.34790 |
| 3.32 | -1.36713 | 2.36426 | 3.05801 | 1.04205 | 3.88756 | 10.10 | -0.00126 | 2.68599 | 4.10419 | 2.71405 | 4.34819 |
| 3.34 | -1.36463 | 2.33885 | 3.06448 | 1.04876 | 3.89661 | 10.20 | -0.00114 | 2.68902 | 4.12111 | 2.71421 | 4.34846 |
| 3.36 | -1.36138 | 2.31380 | 3.07158 | 1.05617 | 3.90632 | 10.30 | -0.00103 | 2.69175 | 4.13773 | 2.71436 | 4.34872 |
| 3.38 | -1.35739 | 2.28912 | 3.07926 | 1.06425 | 3.91668 | 10.40 | -0.00093 | 2.69421 | 4.15397 | 2.71450 | 4.34895 |
| 3.40 | -1.35271 | 2.26480 | 3.08750 | 1.07296 | 3.92764 | 10.50 | -0.00084 | 2.69643 | 4.16977 | 2.71463 | 4.34918 |
| 3.42 | -1.34736 | 2.24085 | 3.09626 | 1.08228 | 3.93917 | 10.60 | -0.00075 | 2.69843 | 4.18504 | 2.71475 | 4.34938 |
| 3.44 | -1.34137 | 2.21727 | 3.10551 | 1.09216 | 3.95123 | 10.70 | -0.00067 | 2.70024 | 4.19972 | 2.71485 | 4.34958 |
| 3.46 | -1.33477 | 2.19406 | 3.11523 | 1.10259 | 3.96379 | 10.80 | -0.00059 | 2.70187 | 4.21373 | 2.71495 | 4.34976 |
| 3.48 | -1.32759 | 2.17122 | 3.12537 | 1.11354 | 3.97681 | 10.90 | -0.00053 | 2.70335 | 4.22701 | 2.71504 | 4.34994 |
| 3.50 | -1.31986 | 2.14874 | 3.13591 | 1.12497 | 3.99025 | 11.00 | -0.00046 | 2.70468 | 4.23949 | 2.71513 | 4.35010 |
| 3.60 | -1.27376 | 2.04184 | 3.19359 | 1.18857 | 4.06253 | 11.10 | -0.00041 | 2.70588 | 4.25113 | 2.71520 | 4.35025 |
| 3.70 | -1.21735 | 1.94391 | 3.25722 | 1.26073 | 4.13874 | 11.20 | -0.00036 | 2.70696 | 4.26188 | 2.71528 | 4.35039 |
| 3.80 | -1.15306 | 1.85496 | 3.32392 | 1.33894 | 4.20498 | 11.30 | -0.00031 | 2.70794 | 4.27175 | 2.71534 | 4.35053 |
| 3.90 | -1.08305 | 1.77498 | 3.39142 | 1.42172 | 4.23439 | 11.40 | -0.00027 | 2.70882 | 4.28071 | 2.71540 | 4.35065 |
| 4.00 | -1.00937 | 1.70313 | 3.45845 | 1.50660 | 4.23810 | 11.50 | -0.00023 | 2.70962 | 4.28880 | 2.71546 | 4.35077 |
| 4.10 | -0.93351 | 1.63946 | 3.52370 | 1.59190 | 4.23168 | 11.60 | -0.00019 | 2.71033 | 4.29605 | 2.71551 | 4.35088 |
| 4.20 | -0.85684 | 1.58379 | 3.58607 | 1.67646 | 4.22230 | 11.70 | -0.00016 | 2.71098 | 4.30250 | 2.71556 | 4.35098 |
| 4.30 | -0.78057 | 1.53595 | 3.64475 | 1.75926 | 4.21328 | 11.80 | -0.00013 | 2.71156 | 4.30821 | 2.71560 | 4.35108 |
| 4.40 | -0.70534 | 1.49589 | 3.69845 | 1.84046 | 4.21096 | 11.90 | -0.00010 | 2.71208 | 4.31326 | 2.71565 | 4.35117 |
| 4.50 | -0.63291 | 1.46313 | 3.74827 | 1.91736 | 4.20368 | 12.00 | -0.00008 | 2.71255 | 4.31770 | 2.71569 | 4.35125 |
| 4.60 | -0.56367 | 1.43783 | 3.79313 | 1.99041 | 4.19903 | 12.10 | -0.00005 | 2.71298 | 4.32161 | 2.71572 | 4.35133 |
| 4.70 | -0.49830 | 1.41988 | 3.83287 | 2.05922 | 4.19676 | 12.20 | -0.00003 | 2.71336 | 4.32503 | 2.71576 | 4.35140 |
| 4.80 | -0.43732 | 1.40918 | 3.86743 | 2.12354 | 4.19659 | 12.30 | -0.00002 | 2.71370 | 4.32805 | 2.71579 | 4.35147 |
| 4.90 | -0.38114 | 1.40556 | 3.89686 | 2.18322 | 4.19823 | 12.40 | 0.00000 | 2.71400 | 4.33070 | 2.71581 | 4.35153 |
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