CCSD(T) determination of the vibrational structure in the (A)over-tilde2Σ+←(X)over-tilde2Π spectrum of CCO-

被引：12

作者：

Bégué, D ^{[1
]}

Carbonnière, P ^{[1
]}

Pouchan, C ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, UMR 5624, IFR, Lab Chim Struct, F-64000 Pau, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 50期

关键词：

D O I：

10.1021/jp0136011

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：

An ab-inito quartic force field of CCO- in its first excited state (A) over tilde (2)Sigma (+) is calculated from an aug-cc-VTZ basis set at CCSD(T) level of theory in order to compute the vibrational energy levels in the range 600-4800 cm(-1). A variational-perturbational approach is used to diagonalize the most important vibrational configurations constructed from harmonic vibrational wave functions. The result agree well with the most reliable experimental values studied in a neon matrix and predict as yet unobserved overtones bands in the vibrational structure of the (A) over tilde (2)Sigma (+) <-- (X) over tilde (2)Pi spectrum of CCO-.

引用

页码：11379 / 11382

页数：4

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