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|a 10.1002/jcc.26703
|2 doi
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|a eng
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|a Nakatani, Kaho
|e verfasserin
|4 aut
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|a An analysis of valence electronic structure from a viewpoint of resonance theory
|b Tautomerization of formamide and diazadiboretidine
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 09.11.2021
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|a Date Revised 09.11.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a The resonance theory is still very useful in understanding the valence electron structure. However, such a viewpoint is not usually obtained by general-purpose quantum chemical calculations, instead requires rather special treatment such as valence bond methods. In this study, we propose a method based on second quantization to analyze the results obtained by general-purpose quantum chemical calculations from the local point of view of electronic structure and analyze diazadiboretidine and the tautomerization of formamide. This method requires only the "PS"-matrix, consisting of the density matrix (P-matrix) and overlap matrix, and can be computed with a comparable load to that of Mulliken population analysis. A key feature of the method is that, unlike other methods proposed so far, it makes direct use of the results of general-purpose quantum chemical calculations
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a electronic structure
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|a linear combination of atomic orbital
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|a resonance theory
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|a second quantized operator
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| 700 |
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|a Higashi, Masahiro
|e verfasserin
|4 aut
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|a Fukuda, Ryoichi
|e verfasserin
|4 aut
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| 700 |
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|a Sato, Hirofumi
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 23 vom: 05. Sept., Seite 1662-1669
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|x 1096-987X
|7 nnns
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|g volume:42
|g year:2021
|g number:23
|g day:05
|g month:09
|g pages:1662-1669
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|u http://dx.doi.org/10.1002/jcc.26703
|3 Volltext
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