BOND FORMATION BETWEEN POSITIVELY CHARGED SPECIES - NONADIABATIC ANALYSIS AND VALENCE-BOND MODEL IN THE CO2+ CASE

被引：29

作者：

LEVASSEUR, N ^{[1
]}

MILLIE, P ^{[1
]}

ARCHIREL, P ^{[1
]}

LEVY, B ^{[1
]}

机构：

[1] UNIV PARIS 11,LPCR,CHIM QUANT GRP,CNRS,UA 75,F-91405 ORSAY,FRANCE

来源：

CHEMICAL PHYSICS | 1991年 / 153卷 / 03期

关键词：

D O I：

10.1016/0301-0104(91)80052-J

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：

Ab initio MCSCF calculations of the potential energy curves of the first low-lying states of the CO2+ dication have been performed. A localization procedure of MCSCF orbitals allows us to discuss the bond formation in the framework of valence-bond theory. The non-adiabatic curves corresponding to C+ + O+, C2+ + O and C + O2+ are described using both orthogonal and non-orthogonal quasi-atomic orbitals, allowing us to re-examine the currently proposed models of bond formation between positively charged species.

引用

页码：387 / 398

页数：12

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