{"title":"互致电性能的多体组分研究——以线性氟乙炔三聚体为例","authors":"B. Skwara, A. Zawada, W. Bartkowiak","doi":"10.1163/157404007782913462","DOIUrl":null,"url":null,"abstract":"Results of many-body analysis of interaction-induced linear and non-linear optical properties are discussed. In particular the size of the basis set superposition error in many-body components of interaction-induced electric properties is examined. In order to eliminate the basis set superposition error the site-site function counterpoise method has been incorporated. The linear fluoroacetylene trimer has been chosen as a model system. In addition the results for two types of geometries (fixed and relaxed one) have been compared in order to determine whether the structural changes influence strongly the components of interaction-induced electric properties.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":"{\"title\":\"On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.\",\"authors\":\"B. Skwara, A. Zawada, W. Bartkowiak\",\"doi\":\"10.1163/157404007782913462\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Results of many-body analysis of interaction-induced linear and non-linear optical properties are discussed. In particular the size of the basis set superposition error in many-body components of interaction-induced electric properties is examined. In order to eliminate the basis set superposition error the site-site function counterpoise method has been incorporated. The linear fluoroacetylene trimer has been chosen as a model system. In addition the results for two types of geometries (fixed and relaxed one) have been compared in order to determine whether the structural changes influence strongly the components of interaction-induced electric properties.\",\"PeriodicalId\":101169,\"journal\":{\"name\":\"Soft Computing Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2007-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Soft Computing Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1163/157404007782913462\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Soft Computing Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1163/157404007782913462","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.
Results of many-body analysis of interaction-induced linear and non-linear optical properties are discussed. In particular the size of the basis set superposition error in many-body components of interaction-induced electric properties is examined. In order to eliminate the basis set superposition error the site-site function counterpoise method has been incorporated. The linear fluoroacetylene trimer has been chosen as a model system. In addition the results for two types of geometries (fixed and relaxed one) have been compared in order to determine whether the structural changes influence strongly the components of interaction-induced electric properties.
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