{"title":"用有限场法研究了空间受限LiH分子的线性和非线性电学性质","authors":"Wojciech Bartkowiak, Krzysztof Strasburger","doi":"10.1016/j.theochem.2010.08.028","DOIUrl":null,"url":null,"abstract":"<div><p>The influence of spatial confinement on the electric properties: dipole moment (<em>μ</em>), dipole polarizability (<em>α</em>), first hyperpolarizability (<em>β</em>) and second hyperpolarizability (<em>γ</em>) of the LiH molecule was studied. The confining model potential is assumed in the form of a penetrable spherical box. The properties in question were calculated within the finite field approach, with an accurate, explicitly correlated wave function. We found all studied properties diminished under confinement.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"960 1","pages":"Pages 93-97"},"PeriodicalIF":0.0000,"publicationDate":"2010-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.028","citationCount":"28","resultStr":"{\"title\":\"Linear and nonlinear electric properties of spatially confined LiH molecule, studied with the finite field method\",\"authors\":\"Wojciech Bartkowiak, Krzysztof Strasburger\",\"doi\":\"10.1016/j.theochem.2010.08.028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The influence of spatial confinement on the electric properties: dipole moment (<em>μ</em>), dipole polarizability (<em>α</em>), first hyperpolarizability (<em>β</em>) and second hyperpolarizability (<em>γ</em>) of the LiH molecule was studied. The confining model potential is assumed in the form of a penetrable spherical box. The properties in question were calculated within the finite field approach, with an accurate, explicitly correlated wave function. We found all studied properties diminished under confinement.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"960 1\",\"pages\":\"Pages 93-97\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-11-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.028\",\"citationCount\":\"28\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005488\",\"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 Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005488","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Linear and nonlinear electric properties of spatially confined LiH molecule, studied with the finite field method
The influence of spatial confinement on the electric properties: dipole moment (μ), dipole polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) of the LiH molecule was studied. The confining model potential is assumed in the form of a penetrable spherical box. The properties in question were calculated within the finite field approach, with an accurate, explicitly correlated wave function. We found all studied properties diminished under confinement.
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