Modern valence bond theory

被引:172
|
作者
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,CNR,CTR STUDIO RELAZ TRA STRUTTURA & REATT CHIM,I-20133 MILAN,ITALY
[4] UNIV MILAN,DIPARTIMENTO CHIM FIS & ELETTROCHIM,I-20133 MILAN,ITALY
关键词
D O I
10.1039/cs9972600087
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The spin-coupled (SC) theory of molecular electronic structure is introduced as the modern development of classical valence bond (VB) theory; Various important aspects of the SC wave function are described, Attention is particularly focused on the construction and properties of different sets of N-electron spin functions in different spin bases, such as the Kotani, Rumer and Serber, Applications of the SC description to a range of different kinds of chemical problems are presented, beginning with simple examples: the H-2 and CH4 molecules, This is followed by the description offered by the SC wave function of more complex situations such as the insertion reaction of H-2 into CH2((1)A(1)), the phenomenon of hypervalence;as displayed by molecules such as diazomethane, CH2N2, SF6 and XeF2, The SC description of the ground and excited states of benzene is briefly surveyed, This is followed by the SC description of antiaromatic systems such as C4H4 and related molecules.
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页码:87 / 100
页数:14
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