MANY-BODY PERTURBATION-THEORY AND COUPLED-CLUSTER CALCULATIONS OF THE GROUND-STATE STRUCTURE OF CO3

被引：17

作者：

CASTRO, MA ^{[1
]}

CANUTO, S ^{[1
]}

SIMAS, AM ^{[1
]}

机构：

[1] UNIV FED PERNAMBUCO,DEPT QUIM FUNDAMENTAL,BR-50739 RECIFE,PE,BRAZIL

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 177卷 / 01期

关键词：

D O I：

10.1016/0009-2614(91)90182-9

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：

Many-body perturbation theory and coupled-cluster calculations are performed on CO3 in C2v and D3h symmetries. The relative energy location of the 1A1 (C2v) and 1A1' (D3h) closed-shell states is found to be sensitive to electron-correlation corrections. At the highest level of calculation considered (commonly known as CCD + ST (CCD)), the results indicate that the 1A1 (C2v) state lies below the 1A1' (D3h) state by 0.19 eV, at their corresponding optimized SCF geometries. The calculated infrared spectrum, using the C2v structure, is found to be in good agreement with the experimental result.

引用

页码：98 / 102

页数：5

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