COMMENT ON SYMMETRY OF THE INTERACTION BETWEEN AN ASYMMETRIC RIGID ROTOR AND A LINEAR RIGID ROTOR
COMMENT ON SYMMETRY OF THE INTERACTION BETWEEN AN ASYMMETRIC RIGID ROTOR AND A LINEAR RIGID ROTOR
复制标题
评非对称刚性转子与线性刚性转子相互作用的对称性
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
S. Green
中科院分区：
文献类型：
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作者：
S. Green
在拟合H2O-H2的从头算势时，菲利普斯等人[J. Chem. Phys. 101，5824（1994）]排除了角膨胀中他们认为会消失的某些项，因为“要求势对于通过原点的所有坐标的反演是不变的”。然而，在文献中有一些问题，这些条款是否必须，事实上，由于空间反演对称消失。通过提供反例，它在这里表明，这是不需要的基本空间对称性。然而，这些项在现实的分子相互作用中似乎消失了，这种对称性可能来自静电哈密顿量的两体性质。
In fitting an ab initio potential for H2O–H2, Phillips et al. [J. Chem. Phys. 101, 5824 (1994)] excluded certain terms in the angular expansion they believed to vanish because of ‘‘the requirement that the potential is invariant to inversion of all coordinates through the origin.’’ However, there has been some question in the literature as to whether these terms must, in fact, vanish owing to spatial inversion symmetry. By providing counterexamples, it is demonstrated here that this is not required by fundamental spatial symmetry. However, these terms do appear to vanish for realistic molecular interactions and this symmetry may arise from the two‐body nature of the electrostatic Hamiltonian.