{"title":"相互作用分子体系中电子重分布的半经验计算[j]。阳离子和阴离子水化配合物的局域电荷分布","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":"{\"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}","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}
Semiempirical calculation of electronic redistributions in interacting molecular systems III. Localized charge distributions 1n the hydration complexes of cations and anions
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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