{"title":"用氢原子检验Mulliken近似","authors":"E. Aiyohuyin, A. Oni-Ojo","doi":"10.4314/JONAMP.V11I1.40250","DOIUrl":null,"url":null,"abstract":"We computed the ground state energy of the hydrogen atom within the semi-empirical method prescribed by Mulliken. The one-particle basis functions used are Slater-type-orbitals (STO). The exponential parameters terminated at 25. The more the basis set used in the calculation, the better the result, in agreement with standard electronic-structure calculations. The density matrix for the free electron gas at zero temperature was adopted (Xiaoding Zhang and D. A. Drabold. Phys. Rev. B63, 233109 (2001 [10]). JONAMP Vol. 11 2007: pp. 505-508","PeriodicalId":402697,"journal":{"name":"Journal of the Nigerian Association of Mathematical Physics","volume":"76 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2008-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Testing Mulliken approximation using hydrogen atom\",\"authors\":\"E. Aiyohuyin, A. Oni-Ojo\",\"doi\":\"10.4314/JONAMP.V11I1.40250\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We computed the ground state energy of the hydrogen atom within the semi-empirical method prescribed by Mulliken. The one-particle basis functions used are Slater-type-orbitals (STO). The exponential parameters terminated at 25. The more the basis set used in the calculation, the better the result, in agreement with standard electronic-structure calculations. The density matrix for the free electron gas at zero temperature was adopted (Xiaoding Zhang and D. A. Drabold. Phys. Rev. B63, 233109 (2001 [10]). JONAMP Vol. 11 2007: pp. 505-508\",\"PeriodicalId\":402697,\"journal\":{\"name\":\"Journal of the Nigerian Association of Mathematical Physics\",\"volume\":\"76 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-06-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Nigerian Association of Mathematical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4314/JONAMP.V11I1.40250\",\"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 the Nigerian Association of Mathematical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4314/JONAMP.V11I1.40250","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
我们用Mulliken的半经验方法计算了氢原子的基态能量。使用的单粒子基函数是slater型轨道(STO)。指数参数终止于25。计算中使用的基组越多，结果越好，与标准的电子结构计算一致。采用了零温度下自由电子气体的密度矩阵(张晓定和D. A. Drabold)。理论物理。生物工程学报，2009,33(2)(2001)[10]。JONAMP Vol. 11 2007: pp. 505-508
Testing Mulliken approximation using hydrogen atom
We computed the ground state energy of the hydrogen atom within the semi-empirical method prescribed by Mulliken. The one-particle basis functions used are Slater-type-orbitals (STO). The exponential parameters terminated at 25. The more the basis set used in the calculation, the better the result, in agreement with standard electronic-structure calculations. The density matrix for the free electron gas at zero temperature was adopted (Xiaoding Zhang and D. A. Drabold. Phys. Rev. B63, 233109 (2001 [10]). JONAMP Vol. 11 2007: pp. 505-508
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