{"title":"苯环中氢键的从头算SCF-MO研究","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80057-5","DOIUrl":null,"url":null,"abstract":"<div><p>A double zeta quality SCF-MO calculation is reported for the C<sub>6</sub>H<sub>6</sub>…HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred from the agreement between previous theoretical and experimental results on the HCN…HF complex.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1982-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80057-5","citationCount":"0","resultStr":"{\"title\":\"Ab initio SCF-MO study of hydrogen bonding in benzene…HF\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(82)80057-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A double zeta quality SCF-MO calculation is reported for the C<sub>6</sub>H<sub>6</sub>…HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred from the agreement between previous theoretical and experimental results on the HCN…HF complex.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80057-5\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800575\",\"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 and Interaction Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378448782800575","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Ab initio SCF-MO study of hydrogen bonding in benzene…HF
A double zeta quality SCF-MO calculation is reported for the C6H6…HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred from the agreement between previous theoretical and experimental results on the HCN…HF complex.
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