Masahito Nate, Hideaki Takahashi, A. Takebe, R. Kishi, Shin-ya Umezaki, M. Nakano
{"title":"Static Polarizabilities (α) and Second Hyperpolarizabilities (γ) of One-Dimensional Hydrogen-Bonded Formamides","authors":"Masahito Nate, Hideaki Takahashi, A. Takebe, R. Kishi, Shin-ya Umezaki, M. Nakano","doi":"10.1163/157404007782913165","DOIUrl":null,"url":null,"abstract":"We investigate the chain length dependences of static polarizabilities (α) and second hyperpolarizabilities (γ) for one-dimensional hydrogen (H)-bonded chains composed of formamide from the viewpoint of cooperative effect of H-bonds. The α and γ values are calculated by the finite-field approach using the Hartree-Fock (HF), Moller-Presset perturbation theory (MP) and density functional theory (DFT) methods in order to clarify the electron correlation effects on the α and γ values of the H-bonded systems. The increase ratio of γ values per monomer for the increase of the number of monomers is found to be significantly enhanced compared to that of α values per monomer. This feature suggests the strong cooperative effects on γ originating in the interaction between the H-bonds and π-electrons of the monomers in the high-lying excited states mainly contributing to γ.","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":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Soft Computing Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1163/157404007782913165","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
We investigate the chain length dependences of static polarizabilities (α) and second hyperpolarizabilities (γ) for one-dimensional hydrogen (H)-bonded chains composed of formamide from the viewpoint of cooperative effect of H-bonds. The α and γ values are calculated by the finite-field approach using the Hartree-Fock (HF), Moller-Presset perturbation theory (MP) and density functional theory (DFT) methods in order to clarify the electron correlation effects on the α and γ values of the H-bonded systems. The increase ratio of γ values per monomer for the increase of the number of monomers is found to be significantly enhanced compared to that of α values per monomer. This feature suggests the strong cooperative effects on γ originating in the interaction between the H-bonds and π-electrons of the monomers in the high-lying excited states mainly contributing to γ.