HARMONIC VIBRATIONAL FREQUENCIES AND GEOMETRY OF NO2 AND NO2(-) BY THE MULTIREFERENCE COUPLED-CLUSTER METHOD

被引：39

作者：

KALDOR, U

机构：

[1] School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 170卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)87082-3

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 coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and harmonic vibrational frequencies of NO2 and NO2-. Good agreement with experimental spectroscopic constants is obtained. The harmonic frequencies of the radical are considerably more accurate than comparable configuration-interaction results, demonstrating the importance of disconnected triple and higher excitations. The thermodynamic electron affinity of the radical is 2.15 eV, close to the experimental 2.27 eV. © 1990.

引用

页码：17 / 20

页数：4

共 30 条

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