{"title":"氢化钒电子结构的量子化学研究","authors":"Linghu Rong","doi":"10.3866/PKU.WHXB20050704","DOIUrl":null,"url":null,"abstract":"The electronic structure of vanadium hydride VH2 is calculated by a quantum chemical method (SCC-DV-Xα). The results of the calculation indicate that the V is electropositive and the H is electronegative in the VH2, net charge of the V atom varies from +0.78 to + 1.10,net charge of the H atom varies from -0. 50 to -0. 67. The V-H bond mainy Comes from interaction between 4s,3d orbit of V atom and 1s orbit of H.","PeriodicalId":247717,"journal":{"name":"Journal of Chongqing Normal University","volume":"4 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Quantum Chemistry Study on the Electronic Structure of Vanadium Hydride\",\"authors\":\"Linghu Rong\",\"doi\":\"10.3866/PKU.WHXB20050704\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The electronic structure of vanadium hydride VH2 is calculated by a quantum chemical method (SCC-DV-Xα). The results of the calculation indicate that the V is electropositive and the H is electronegative in the VH2, net charge of the V atom varies from +0.78 to + 1.10,net charge of the H atom varies from -0. 50 to -0. 67. The V-H bond mainy Comes from interaction between 4s,3d orbit of V atom and 1s orbit of H.\",\"PeriodicalId\":247717,\"journal\":{\"name\":\"Journal of Chongqing Normal University\",\"volume\":\"4 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1900-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chongqing Normal University\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3866/PKU.WHXB20050704\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chongqing Normal University","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3866/PKU.WHXB20050704","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Quantum Chemistry Study on the Electronic Structure of Vanadium Hydride
The electronic structure of vanadium hydride VH2 is calculated by a quantum chemical method (SCC-DV-Xα). The results of the calculation indicate that the V is electropositive and the H is electronegative in the VH2, net charge of the V atom varies from +0.78 to + 1.10,net charge of the H atom varies from -0. 50 to -0. 67. The V-H bond mainy Comes from interaction between 4s,3d orbit of V atom and 1s orbit of H.
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