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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Accurate inertias for large-amplitude motions: Improvements on prevailing approximations
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Accurate inertias for large-amplitude motions: Improvements on prevailing approximations

机译：大振幅运动的精确惯性：通用近似值的改进

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摘要

We present a simple yet accurate method for the calculation of effective moments of inertia for large-amplitude low-frequency internal motions in molecules. Our technique makes use of the quantum-mechanical kinetic energy operator developed within the internal coordinate path Hamiltonian formalism, with the imposition of Eckart conditions on the molecular frame to separate the internal motion from overall molecular rotation. Numerical results are presented for several molecules possessing internal large-amplitude motions. These results are compared with those obtained from approximate analytic formulas proposed by Pitzer. We also give detailed examples where the conventional approximations in the current literature are not applicable for describing a single large-amplitude motion. Our straightforward algorithm yields results more accurate than those of Pitzer's method, especially for molecules with asymmetric internal rotors.
机译：我们提出了一种简单而准确的方法，用于计算分子中大振幅低频内部运动的有效惯性矩。我们的技术利用在内部坐标路径哈密顿形式学内发展的量子力学动能算子，将Eckart条件施加在分子框架上，以将内部运动与整体分子旋转分开。给出了具有内部大振幅运动的几种分子的数值结果。将这些结果与从Pitzer提出的近似解析公式获得的结果进行比较。我们还给出了详细的示例，在这些示例中，当前文献中的常规近似不适用于描述单个大振幅运动。我们的直接算法产生的结果比Pitzer方法的结果更准确，尤其是对于具有不对称内部转子的分子。

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