乐胖代购免代理版

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In this study, we propose a method based on second quantization to analyze the results obtained by general\u2010purpose 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 \u201cPS<\/jats:bold>\u201d\u2010matrix, consisting of the density matrix (P\u2010matrix) 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\u2010purpose quantum chemical calculations.<\/jats:p>","DOI":"10.1002\/jcc.26703","type":"journal-article","created":{"date-parts":[[2021,6,11]],"date-time":"2021-06-11T06:28:27Z","timestamp":1623392907000},"page":"1662-1669","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine"],"prefix":"10.1002","volume":"42","author":[{"given":"Kaho","family":"Nakatani","sequence":"first","affiliation":[{"name":"Department of Molecular Engineering Kyoto University Kyoto Japan"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-9829-389X","authenticated-orcid":false,"given":"Masahiro","family":"Higashi","sequence":"additional","affiliation":[{"name":"Department of Molecular Engineering 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