{"title":"氢键配合物CO2…HF, CO2…HCl, SCO…HF和SCO…HCl的从头算SCF-MO研究","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(82)80038-1","DOIUrl":null,"url":null,"abstract":"<div><p>Large scale gaussian orbital SCF-MO results are given for the title molecules, including geometry optimization. The calculated hydrogen bond lengths agree well with experiment where comparison is possible, as do the changes in electric dipole moment on complex formation. The changes in electron distribution on complex formation are discussed in terms of Mulliken population indices, and calculated hydrogen bond energies are given.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"22 2","pages":"Pages 99-107"},"PeriodicalIF":0.0000,"publicationDate":"1982-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80038-1","citationCount":"3","resultStr":"{\"title\":\"An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(82)80038-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Large scale gaussian orbital SCF-MO results are given for the title molecules, including geometry optimization. The calculated hydrogen bond lengths agree well with experiment where comparison is possible, as do the changes in electric dipole moment on complex formation. The changes in electron distribution on complex formation are discussed in terms of Mulliken population indices, and calculated hydrogen bond energies are given.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":\"22 2\",\"pages\":\"Pages 99-107\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1982-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(82)80038-1\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448782800381\",\"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/0378448782800381","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl
Large scale gaussian orbital SCF-MO results are given for the title molecules, including geometry optimization. The calculated hydrogen bond lengths agree well with experiment where comparison is possible, as do the changes in electric dipole moment on complex formation. The changes in electron distribution on complex formation are discussed in terms of Mulliken population indices, and calculated hydrogen bond energies are given.
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