The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule
作者： Dage Sundholm , Jürgen Gauss , Reinhart Ahlrichs
DOI: 10.1016/0009-2614(95)00869-6
关键词: Electromagnetic shielding 、 Electronic correlation 、 Full configuration interaction 、 Constant (mathematics) 、 Atomic physics 、 Shielding effect 、 Chemistry 、 Tensor 、 Extrapolation 、 Basis set
摘要: Abstract The nuclear magnetic shielding tensor and the spin-rotation constant of hydrogen molecule have been studied at full configuration interaction level using a sequence systematically enlarged basis sets which allow extrapolation to set limit. computed experimental values for isotropic agree within 0.03 ppm 0.3 kHz, respectively. present differ by 0.15–0.20 2.5 2.9 respectively, from recently obtained in calculations exponentially correlated Gaussian functions.
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