Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide

被引：7

作者：

Kellogg, CB ^{[1
]}

Schaefer, HF ^{[1
]}

机构：

[1] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1997年 / 96卷 / 01期

关键词：

equilibrium geometrics; infrared intensities; isotope effects;

D O I：

10.1007/s002140050196

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：

The harmonic vibrational frequencies of the open, ring and superoxide isomers of sulfur dioxide are predicted with the coupled-cluster including all single and double excitations (CCSD) and coupled cluster singles and doubles with perturbative connected triples [CCSD(T)] methods. The reliability of the results is discussed and comparisons are made to the recent observations of the matrix-isolated SOO molecule reported by Chen, Lee and Lee.

引用

页码：7 / 10

页数：4

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