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.
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页数：10
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