{"title":"环丙烷HX (X = F, Cl)中的氢键:从头算SCF-MO研究","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80067-8","DOIUrl":null,"url":null,"abstract":"<div><p>SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and one-electron properties are given for the complexes.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1982-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80067-8","citationCount":"5","resultStr":"{\"title\":\"Hydrogen bonding in cyclopropane…HX (X = F, Cl): an ab initio SCF-MO study\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(82)80067-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and one-electron properties are given for the complexes.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80067-8\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800678\",\"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/0378448782800678","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Hydrogen bonding in cyclopropane…HX (X = F, Cl): an ab initio SCF-MO study
SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and one-electron properties are given for the complexes.
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