{"title":"弱氢键配合物CO…HF, CO…HCl, OC…HF和OC…HCl的从头算SCF-MO研究","authors":"Alan Hinchliffe","doi":"10.1016/0378-4487(81)80056-8","DOIUrl":null,"url":null,"abstract":"<div><p>Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R<sub>e</sub>(X…H) and D<sub>e</sub>(X…H) values are given, and in either case the complexes OC…HF and DC…HCl are more stable than the corresponding CO…HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.</p></div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"21 3","pages":"Pages 151-157"},"PeriodicalIF":0.0000,"publicationDate":"1981-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(81)80056-8","citationCount":"10","resultStr":"{\"title\":\"An ab initio SCF-MO study of the weakly hydrogen bonded complexes CO…HF, CO…HCl, OC…HF and OC…HCl\",\"authors\":\"Alan Hinchliffe\",\"doi\":\"10.1016/0378-4487(81)80056-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R<sub>e</sub>(X…H) and D<sub>e</sub>(X…H) values are given, and in either case the complexes OC…HF and DC…HCl are more stable than the corresponding CO…HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.</p></div>\",\"PeriodicalId\":100049,\"journal\":{\"name\":\"Advances in Molecular Relaxation and Interaction Processes\",\"volume\":\"21 3\",\"pages\":\"Pages 151-157\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1981-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-4487(81)80056-8\",\"citationCount\":\"10\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation and Interaction Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378448781800568\",\"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/0378448781800568","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 weakly hydrogen bonded complexes CO…HF, CO…HCl, OC…HF and OC…HCl
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. Re(X…H) and De(X…H) values are given, and in either case the complexes OC…HF and DC…HCl are more stable than the corresponding CO…HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.
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