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Unified Valence Bond Theory of Electronic Structure

Engels | Paperback | 9783540120001 | 589 pagina's

N. D. Epiotis - 9783540120001

 

Engels | Paperback | 9783540120001 | 589 pagina's

The bond diagrammatic representation of molecules is the foundation of MOVB theory. To a certain extent, this kind of representation is analogous to the one on which resonance theory is based and this fact can be projected by a comparison of the various ways in which MOVB theory depicts a species made up of three core and two ligand MO's which define two subsystems containing a total of six electrons and the ways in which resonance theory (i. e. , qualitative VB theory) depicts a six-electron-six-AO species such as the pi system of CH =CH-CH=CH-CH=O. The 2 different pictorial representations are shown in Scheme 1 so that the analogies are made evident. First of all, the total MOVB diagrammatic representation of the 6/5 species is obtained by a linear combination of three complete bond diagrams, as in Al, which describe the optimal linear combination of!l! MOVB Configuration Wavefunctions (CW's). By the same token, a total VB diagrammatic representation of the 6/6 species can be obtained by writing a dot structure , as in Bl, and taking this to mean the optimal linear combination of all VB CW's. Next, we can approxi- mate the MOVB wavefunction of the 6/5 species by one complete (or detailed) bond dia- gram (A2). No simple VB representation analogy can be given in this case. Alterna- tively, we can approximate the MOVB wavefunction by a linear combination of compact bond diagrams, as in A3, in the way described before.

 

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Unified Valence Bond Theory of Electronic Structure Engels | Paperback | 9783540120001 | 589 pagina's
TaalEngels
BindwijzePaperback
Verschijningsdatummaart 1983
Aantal pagina's589 pagina's
IllustratiesNee
ISBN139783540120001
AuteurN. D. Epiotis
UitgeverSpringer
Extra groot lettertypeNee



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