{"title":"氢键的精确从头计算方法及其用于NH 3 ,H 2 O和HF分子间氢键的研究","authors":"王一波 陶福明 潘毓刚, Dao Fu-Meng Bo Yu-Gang Wang Yi-Bei","doi":"10.1360/ZB1995-25-10-1016","DOIUrl":null,"url":null,"abstract":"提出一种用二级Moller-Plesset微扰理论MP2,结合中点键函数和基函数重叠误差BSSE完全均衡校正的从头计算方法,精确地计算氢键的结合能和结构,使计算结果较快地稳定收敛到完全基极限,接近实验精度。同时,阐述了电子相关效应、基函数及BSSE、键函数效果及使用条件和分子间几何构型优化判据等问题。还用此方法精确地研究了氢键体系HOH…NH 3 ,FH…NH 3 和H 2 O…HF的结构和能量性质,获得了较前人更好的、对实验研究颇有参考价值的理论结果。","PeriodicalId":21648,"journal":{"name":"Science in China. Series B, Chemistry, life sciences & earth sciences","volume":"9 1","pages":"1016-1025"},"PeriodicalIF":0.0000,"publicationDate":"1995-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"氢键的精确从头计算方法及其用于NH 3 ,H 2 O和HF分子间氢键的研究\",\"authors\":\"王一波 陶福明 潘毓刚, Dao Fu-Meng Bo Yu-Gang Wang Yi-Bei\",\"doi\":\"10.1360/ZB1995-25-10-1016\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"提出一种用二级Moller-Plesset微扰理论MP2,结合中点键函数和基函数重叠误差BSSE完全均衡校正的从头计算方法,精确地计算氢键的结合能和结构,使计算结果较快地稳定收敛到完全基极限,接近实验精度。同时,阐述了电子相关效应、基函数及BSSE、键函数效果及使用条件和分子间几何构型优化判据等问题。还用此方法精确地研究了氢键体系HOH…NH 3 ,FH…NH 3 和H 2 O…HF的结构和能量性质,获得了较前人更好的、对实验研究颇有参考价值的理论结果。\",\"PeriodicalId\":21648,\"journal\":{\"name\":\"Science in China. Series B, Chemistry, life sciences & earth sciences\",\"volume\":\"9 1\",\"pages\":\"1016-1025\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1995-10-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Science in China. Series B, Chemistry, life sciences & earth sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1360/ZB1995-25-10-1016\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Science in China. Series B, Chemistry, life sciences & earth sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1360/ZB1995-25-10-1016","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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