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- Authors:
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Nicolaos Demetrios Epiotis
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Department of Chemistry, University of Washington, Seattle, USA
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About this book
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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Open access
05 March 2016
Table of contents (23 chapters)
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Beyond Monodeterminantal MO Theory
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- Nicolaos Demetrios Epiotis
Pages 457-469
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- Nicolaos Demetrios Epiotis
Pages 470-511
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- Nicolaos Demetrios Epiotis
Pages 512-545
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- Nicolaos Demetrios Epiotis
Pages 546-559
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Epilogue
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- Nicolaos Demetrios Epiotis
Pages 560-583
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Errata
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- Nicolaos Demetrios Epiotis
Pages 584-585
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Back Matter
Pages 587-589