A simple method for the derivation of exact quantum‐mechanical vibration–rotation Hamiltonians in terms of internal coordinates
A simple method for the derivation of exact quantum‐mechanical vibration–rotation Hamiltonians in terms of internal coordinates
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一种根据内坐标推导精确量子力学振动旋转哈密顿量的简单方法
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
Tuomas J. Lukka
中科院分区：
文献类型：
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作者：
Tuomas J. Lukka
通过考虑无穷小转动，将著名的G矩阵方法推广到任意振动坐标系和分子固定坐标系中精确量子力学振动-转动哈密顿量的推导。所有的振转系数都可以用点积计算，比用传统的方法代数要少得多。讨论了从一个分子固定坐标系到另一个分子固定坐标系的坐标变换。哈密顿量的XH 2和XH 3（无反转）类型的分子，以证明这种方法的简单性。
By considering infinitesimal rotations, the well‐known G‐matrix method is extended for the derivation of exact quantum‐mechanical vibration–rotation Hamiltonians in arbitrary vibrational coordinates and molecule‐fixed coordinate systems. All rovibrational coefficients can be calculated by dot products, with considerably less algebra than by using conventional methods. Coordinate transformations from one molecule‐fixed coordinate system to another are discussed. Hamiltonians are partly derived for XH2 and XH3 (without inversion) type molecules to demonstrate the ease of this approach.