{"title":"傅立叶变换红外光谱和傅立叶变换拉曼光谱研究,用从头算和密度泛函方法分析2,4-二甲氧基苯并腈的HOMO-LUMO和第一超极化率","authors":"A. Devaraj, J. Geethapriya, K. Gayathri","doi":"10.1063/1.5114594","DOIUrl":null,"url":null,"abstract":"","PeriodicalId":180693,"journal":{"name":"7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019)","volume":"12 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"FT-IR and FT-Raman spectral investigations, HOMO-LUMO and first-hyperpolarizability analyses of 2,4-dimethoxybenzontrile by ab initio and density functional method\",\"authors\":\"A. Devaraj, J. Geethapriya, K. Gayathri\",\"doi\":\"10.1063/1.5114594\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"\",\"PeriodicalId\":180693,\"journal\":{\"name\":\"7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019)\",\"volume\":\"12 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/1.5114594\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"7TH NATIONAL CONFERENCE ON HIERARCHICALLY STRUCTURED MATERIALS (NCHSM-2019)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/1.5114594","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
FT-IR and FT-Raman spectral investigations, HOMO-LUMO and first-hyperpolarizability analyses of 2,4-dimethoxybenzontrile by ab initio and density functional method