ROTATIONAL-CONSTANTS FOR THE (C)OVER-TILDE(2)A(2) STATE OF NO2

被引：10

作者：

CRAWFORD, TD

SCHAEFER, HF

机构：

[1] Center for Computational Quantum Chemistry, University of Georgia, Athens

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 10期

关键词：

D O I：

10.1063/1.465670

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 including all single and double excitations (CCSD) and CCSD including perturbatively applied triple excitations [CCSD(T)] have been used-with large basis sets to study the rotational constants and associated geometrical parameters of the C2A2 state of NO2. The results compare favorably to earlier theoretical work but remain in conflict with recent optical-optical double resonance spectroscopic results.

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页码：7926 / 7928

页数：3

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