Ab initio study of the C2O+ cation

被引：3

作者：

Jutier, L. ^{[1
]}

Leonard, C. ^{[1
]}

机构：

[1] Univ Marne La Vallee, Chim Theor Lab, EA 2180, F-77454 Marne La Vallee 2, France

来源：

MOLECULAR PHYSICS | 2007年 / 105卷 / 09期

关键词：

CCO; ab initio spectroscopy; electronic potentials; rovibronic levels; spin-orbit coupling; Renner-Teller coupling;

D O I：

10.1080/00268970601181556

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 first electronic states of C2O+ correlating to the first asymptotes of dissociation are presented. From accurate MRCI+Q/cc-pV5Z calculations it is shown that the electronic ground state is the X-2 Pi state and the first excited state the a(4)Sigma(-) state lying very close to the X-2 Pi state, E-eq((4)Sigma(-)) - E-eq((2)Pi) = 2388 cm(-1). For both states the three-dimensional PEFs are determined for displaced geometries in the range -0.35 less than or similar to Delta R-CC less than or similar to+0.6 bohr and -0.29 less than or similar to R-CO less than or similar to+0.3 bohr about the equilibrium bond lengths and 150 degrees <= CCO <= 180 degrees. The rovibronic levels up to 2200cm(-1) and J=P=7/2 are obtained for X-2 Pi and the rovibrational levels of (4)Sigma(-) up to 5000 cm(-1) and K=4. The spin-orbit coupling between both states is investigated.

引用

页码：1105 / 1114

页数：10

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