Ab initio investigation of the vibronic spectrum involving the two lowest-lying electronic states of HCCO

被引：18

作者：

Schäfer, B

Peric, M

Engels, B

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

[2] Univ Belgrade, Fac Phys Chem, YU-11001 Belgrade, Yugoslavia

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 16期

关键词：

D O I：

10.1063/1.478803

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 results of ab initio calculations of the vibronic spectra involving both lowest-lying states X (2)A " and A (2)A' of the ketenyl radical HCCO are presented. Potential energy surfaces are computed by means of the coupled cluster method with perturbative triple corrections [CCSD(T)]. A recently developed ab initio approach for the treatment of the Renner-Teller effect in tetra-atomic asymmetric molecules is applied to calculate the vibronic energy levels. (C) 1999 American Institute of Physics. [S0021-9606(99)30416-5].

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页码：7802 / 7810

页数：9

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