Premium
Ab Initio and Density Functional Study on the First Hyperpolarizabilities of Squaric Acid Homologues
Author(s) -
Fu WeiWei,
Zhou LiXin
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220404
Subject(s) - squaric acid , chemistry , ab initio , computational chemistry , basis set , density functional theory , molecule , solvent , ab initio quantum chemistry methods , atom (system on chip) , organic chemistry , computer science , embedded system
The first hyperpolarizabilities of four squaric acid homologues: squaric acid, 1, 2‐dithiosquaric acid, 1, 2‐diselenosquaric acid and 1,2‐ditellurosquaric acid have been calculated using ab initio and DFT methods. The effects of equilibrium geometries. basis set and electron correlation on the first hyperpolarizabilities of these molecules were investigated. The frequency dispersion effect and solvent effect, which are essential to get reliable outputs in comparison to the experimental results, have also been explored. On the basis of these investigations, it is worthy to point out that the heavy atom effect takes effect for these squaric acid homologues.