Study of the electronic states of the allyl radical using spin-coupled valence bond theory

被引：25

作者：

Oliva, JM

Gerratt, J

Cooper, DL

Karadakov, PB

Raimondi, M

机构：

[1] UNIV LIVERPOOL,DEPT CHEM,LIVERPOOL L69 3BX,MERSEYSIDE,ENGLAND

[2] UNIV SURREY,DEPT CHEM,GUILDFORD GU2 5XH,SURREY,ENGLAND

[3] UNIV MILAN,DIPARTIMENTO CHIM & ELETTROCHIM,I-20133 MILAN,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 09期

关键词：

D O I：

10.1063/1.473460

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 spin-coupled valence bond method is used to study the doublet valence excited states and the n=3 Rydberg excited states of the allyl radical below the first ionization potential 8.13 eV. The calculations included three pi electrons in the active space. Our results are close to those resulting from the most extensive MO-CI calculations reported to date. The spin-coupled VB approach has an advantage of providing a compact description of the various states. (C) 1997 American Institute of Physics.

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页码：3663 / 3672

页数：10

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