{"title":"计算ro振动能级的变分方法","authors":"S. Carter, N.C. Handy","doi":"10.1016/0167-7977(86)90006-7","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper the current status of the variational method for the determination of the rotational-vibrational energy levels of polyatomic systems is reviewed. Special attention is made for the derivation of the kinetic energy operator in various coordinate systems, and several forms are given. Similarly, analytic forms which are in current use for the potentials are given. The calculation of the Hamiltonian matrix elements (expansion functions, numerical integration grid points and weights) is described in detail, and a description of our programs for this problem is given in section 6.</p></div>","PeriodicalId":100318,"journal":{"name":"Computer Physics Reports","volume":"5 3","pages":"Pages 117-171"},"PeriodicalIF":0.0000,"publicationDate":"1986-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0167-7977(86)90006-7","citationCount":"228","resultStr":"{\"title\":\"The variational method for the calculation of RO-vibrational energy levels\",\"authors\":\"S. Carter, N.C. Handy\",\"doi\":\"10.1016/0167-7977(86)90006-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this paper the current status of the variational method for the determination of the rotational-vibrational energy levels of polyatomic systems is reviewed. Special attention is made for the derivation of the kinetic energy operator in various coordinate systems, and several forms are given. Similarly, analytic forms which are in current use for the potentials are given. The calculation of the Hamiltonian matrix elements (expansion functions, numerical integration grid points and weights) is described in detail, and a description of our programs for this problem is given in section 6.</p></div>\",\"PeriodicalId\":100318,\"journal\":{\"name\":\"Computer Physics Reports\",\"volume\":\"5 3\",\"pages\":\"Pages 117-171\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1986-12-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0167-7977(86)90006-7\",\"citationCount\":\"228\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Physics Reports\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0167797786900067\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Reports","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0167797786900067","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The variational method for the calculation of RO-vibrational energy levels
In this paper the current status of the variational method for the determination of the rotational-vibrational energy levels of polyatomic systems is reviewed. Special attention is made for the derivation of the kinetic energy operator in various coordinate systems, and several forms are given. Similarly, analytic forms which are in current use for the potentials are given. The calculation of the Hamiltonian matrix elements (expansion functions, numerical integration grid points and weights) is described in detail, and a description of our programs for this problem is given in section 6.
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