Ab Initio Calculation of Harmonic Force Constants
Ab Initio Calculation of Harmonic Force Constants
复制标题
简谐力常数的从头算
DOI：
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发表时间：
1966
期刊：
影响因子：
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通讯作者：
M. Randic
中科院分区：
文献类型：
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作者：
D. M. Bishop;M. Randic
本文提出了一种仅从分子平衡核构型的单中心波函数解析得到分子调和力常数的方法。明确地包括了波函数的非线性参数对核坐标的依赖关系。将该方法应用于水的一个简单的单行列式波函数，并对影响力常数的项进行了分析。本文还讨论了将该方法推广到更复杂的单中心波函数。在附录中给出了获得这种处理所需的各种单电子和双电子积分的导数的方法。
A method is presented which allows one to obtain analytically the harmonic force constants of a molecule solely from the single‐center wavefunctions for the molecule in its equilibrium nuclear configuration. The dependence of the nonlinear parameters of the wavefunction upon the nuclear coordinates is explicitly included. The method is applied to a simple single‐determinantal wavefunction for water and an analysis of the terms contributing to the force constants is made. The extension of the method to more complex single‐center wavefunctions is also discussed. Methods for obtaining the derivatives of the various one‐ and two‐electron integrals which are required in this treatment are given in the Appendix.