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基于全自动二阶微扰方法的非谐振动特性

Anharmonic vibrational properties by a fully automated second-order perturbative approach.

作者信息

Barone Vincenzo

机构信息

Laboratorio di Struttura e Dinamica Molecolare, Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Naples, Italy.

出版信息

J Chem Phys. 2005 Jan 1;122(1):14108. doi: 10.1063/1.1824881.

DOI:10.1063/1.1824881
PMID:15638643
Abstract

This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.

摘要

本文描述了一种用于构建非谐力常数的全自动代码的实现及其在振动转动参数的二阶微扰评估中的应用。接下来，讨论了一些测试应用，这些应用展示了各种计算水平的优势和局限性。

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