The intermolecular potential and its angular dependence for two H2 molecules
作者： G.A. Gallup
DOI: 10.1080/00268977700100861
关键词: Van der Waals surface 、 van der Waals force 、 Van der Waals radius 、 Legendre function 、 Lennard-Jones potential 、 Van der Waals strain 、 Potential energy surface 、 Chemistry 、 Atomic physics 、 London dispersion force
摘要: The potential energy surface in the non-reactive region has been determined theoretically for H2-H2 system. procedure consists of a non-orthogonal configuration interaction calculation using individual SCF orbitals separate molecules. function is expressed as 5-term sum Legendre functions, and analytical expressions are given R dependence terms. calculated depth spherically averaged Van der Waals well -2·96 meV, which essentially complete agreement with experimental value -3·00 meV. position minimum at 3·49 A both experimentally. C 6 dispersion forces obtained this 12·97 a.u.
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