NONADIABATIC ENERGIES OF THE GROUND STATE OF THE HYDROGEN MOLECULE
NONADIABATIC ENERGIES OF THE GROUND STATE OF THE HYDROGEN MOLECULE
复制标题
氢分子基态的非绝热能量
DOI：
10.1063/1.469753
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发表时间：
1995
影响因子：
4.4
通讯作者：
L. Wolniewicz
中科院分区：
文献类型：
--
作者：
L. Wolniewicz
氢分子的理论能量的残余误差的可能来源进行了调查。计算了六个同位素氢分子的所有束缚态（J≤10 X 1 μ g+振转态）的非绝热修正。新的结果显着提高整体协议与准确的实验跃迁频率。为了估计Born-Oppenheimer能量的收敛误差，本文采用了电子间距r12 ~ 6的幂的广义James-Coolidge函数，提高了计算精度。除平衡分离R=1.4011玻尔外，所得势能曲线比文献报道的任何变分结果都低千分之几波数。这使v=0的振动能级降低了0.009 cm−1，导致解离能为H2，D 0 =36118.069 cm−1。
Possible sources of residual errors in the theoretical energies of the hydrogen molecule are investigated. Nonadiabatic corrections are computed for all bound, J≤10 X 1Σg+ ro‐vibrational states of the six isotopic hydrogen molecules. The new results improve significantly the overall agreement with accurate experimental transition frequencies. In order to estimate the convergence errors of the Born–Oppenheimer energies generalized James–Coolidge functions with powers of the interelectronic distance, r12, up to 6 are used and the precision of the computations is increased. Except for the equilibrium separation, R=1.4011 bohr, the obtained potential energy curve is lower by a few thousandths of a wave number than any other reported variational result. This lowers the v=0 vibrational levels by 0.009 cm−1 and results in a dissociation energy of H2, D0=36118.069 cm−1.