{"title":"硫代烷…HX (X=F,Cl)中的氢键:从头算SCF-MO研究","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80070-8","DOIUrl":null,"url":null,"abstract":"<div><p>SCF-MO calculations using a large atomic orbital basis set predict that both heterodimers C<sub>2</sub>H<sub>4</sub>S…HF and C<sub>2</sub>H<sub>4</sub>S…HCl are stable, with non-planar equilibrium geometries. Well depths, Mulliken population indices and several one-electron properties are reported for the heterodimers.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"24 1","pages":"Pages 1-6"},"PeriodicalIF":0.0000,"publicationDate":"1982-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80070-8","citationCount":"1","resultStr":"{\"title\":\"Hydrogen bonding in thiirane…HX (X=F,Cl): an ab initio SCF-MO study\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(82)80070-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>SCF-MO calculations using a large atomic orbital basis set predict that both heterodimers C<sub>2</sub>H<sub>4</sub>S…HF and C<sub>2</sub>H<sub>4</sub>S…HCl are stable, with non-planar equilibrium geometries. Well depths, Mulliken population indices and several one-electron properties are reported for the heterodimers.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":\"24 1\",\"pages\":\"Pages 1-6\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80070-8\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800708\",\"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/0378448782800708","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Hydrogen bonding in thiirane…HX (X=F,Cl): an ab initio SCF-MO study
SCF-MO calculations using a large atomic orbital basis set predict that both heterodimers C2H4S…HF and C2H4S…HCl are stable, with non-planar equilibrium geometries. Well depths, Mulliken population indices and several one-electron properties are reported for the heterodimers.
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