Semiempirical calculation of electronic redistributions in interacting molecular systems III. Localized charge distributions 1n the hydration complexes of cations and anions
{"title":"Semiempirical calculation of electronic redistributions in interacting molecular systems III. Localized charge distributions 1n the hydration complexes of cations and anions","authors":"Joanna Sadlej","doi":"10.1016/0001-8716(76)80015-6","DOIUrl":null,"url":null,"abstract":"<div><p>The localized molecular orbitals for the hydration complexes of H<sup>+</sup> and Li<sup>+</sup> cations, F<sup>−</sup> anion, and linear dimer of water molecules are obtained from their CNDO/2 wavefunctions. The bonding of these systems is qualitatively discussed in the light of the localized orbitals.</p></div>","PeriodicalId":100050,"journal":{"name":"Advances in Molecular Relaxation Processes","volume":"8 2","pages":"Pages 117-123"},"PeriodicalIF":0.0000,"publicationDate":"1976-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0001-8716(76)80015-6","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Molecular Relaxation Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0001871676800156","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
The localized molecular orbitals for the hydration complexes of H+ and Li+ cations, F− anion, and linear dimer of water molecules are obtained from their CNDO/2 wavefunctions. The bonding of these systems is qualitatively discussed in the light of the localized orbitals.
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