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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >First-Principles Calculation of Jahn-Teller Rotational Distortion Parameters
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First-Principles Calculation of Jahn-Teller Rotational Distortion Parameters

机译：Jahn-Teller旋转失真参数的第一原理计算

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摘要

A theoretical and computational framework is presented for the parameters h(1) and h(2) that appear in the rotational Hamiltonian for molecules subject to the Jahn-Teller effect. Expressions that relate h(1) and h(2) to first and second moments of the degenerate normal coordinates as well as derivatives of the inertia tensor are presented in detail for both cylindrical and Cartesian coordinate systems. The method is demonstrated for three situations in which experimental information about h(1) (and/or h(2)) is available: the ground E-2(1)'' and E-2 states of the cyclopentadienyl (CsHs) and methoxy (CH3O) radicals, respectively, and the excited E-2 '' state of the nitrate (NO3) radical. Results for h(1) and h(2) parametrized by ab initio calculations exhibit good agreement with measured values, and they are demonstrably superior to those obtained with an approach based on first-order perturbation theory. The computational technology developed for h(1) and h(2) can be used to benchmark quantum chemistry calculations for molecules with Jahn-Teller effects and facilitate the analysis of their spectra.
机译：为参数H（1）和H（2）提供了理论和计算框架，其出现在旋转Hamiltonian的旋转Hamiltonian的分子，该分子受到Jahn-Teller效应。对于圆柱形和笛卡尔坐标系，详细介绍了将H（1）和H（2）与退化正常坐标和惯性张量的衍生物相关的表达式。该方法用于三种情况，其中有三种情况，其中有关H（1）（和/或H（2））的实验信息：Right E-2（1）'和环戊二烯基（CSH）的E-2状态甲氧基（CH3O）自由基和激发的E-2'硝酸盐（NO 3）基团。 H（1）和H（2）AB初始计算参数化的结果表现出与测量值的良好一致性，并且它们的易于优于基于一阶扰动理论的方法获得的那些。为H（1）和H（2）开发的计算技术可用于与Jahn-Teller效果的分子进行基准计算，并促进其光谱的分析。

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