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

被引：1447

作者：

Barone, V ^{[1
]}

机构：

[1] Univ Naples Federico II, Complesso Univ Monte SantAngelo, Dipartimento Chim, Lab Struttura & Dinam Mol, I-80126 Naples, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 01期

关键词：

D O I：

10.1063/1.1824881

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2005 American Institute of Physics.

引用

页数：10

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