Maria Carolina Monard , Jorge A.O. Bruno , Joaquina Faour , Alicia Batana
{"title":"Pressure dependence of ionic polarizabilities in crystals","authors":"Maria Carolina Monard , Jorge A.O. Bruno , Joaquina Faour , Alicia Batana","doi":"10.1016/S0097-8485(00)00107-8","DOIUrl":null,"url":null,"abstract":"<div><p>A program in Maple V is developed that allows for the calculation of polarizabilities of both anions and cations on the basis of a new method and of the extension of the one developed previously. Furthermore, an alternative way of evaluation of <em>∂r</em><sub><em>i</em></sub>/<em>∂p</em> is given. Values of <em>∂α</em><sub>total</sub>/<em>∂p</em> can be evaluated for a given salt even when experimental data at high pressures are not available.</p></div>","PeriodicalId":79331,"journal":{"name":"Computers & chemistry","volume":"25 5","pages":"Pages 429-438"},"PeriodicalIF":0.0000,"publicationDate":"2001-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0097-8485(00)00107-8","citationCount":"7","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computers & chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0097848500001078","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 7
Abstract
A program in Maple V is developed that allows for the calculation of polarizabilities of both anions and cations on the basis of a new method and of the extension of the one developed previously. Furthermore, an alternative way of evaluation of ∂ri/∂p is given. Values of ∂αtotal/∂p can be evaluated for a given salt even when experimental data at high pressures are not available.
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