ABINITIO CI CALCULATIONS ON SCC2H4+ IONS

被引：8

作者：

SARASA, JP ^{[1
]}

POBLET, JM ^{[1
]}

ANGLADA, J ^{[1
]}

CABALLOL, R ^{[1
]}

机构：

[1] UNIV BARCELONA,FAC QUIM,DEPT QUIM,E-43005 TARRAGONA,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 167卷 / 05期

关键词：

D O I：

10.1016/0009-2614(90)85024-7

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 CI calculations on ScC2H4+ ions are reported. Six structures have been determined at the SCF and the CI level. The geometrical parameters and the relative CI energies are analyzed. A preliminary discussion on the fragmentation of the HScC2H5+ ion is presented. © 1990.

引用

页码：421 / 428

页数：8

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