Open AccessAb initio study on the second-order nonlinear optical properties of some coumarin derivatives
Author(s) -
Liang Xiao-rui,
Bo Zhao,
ZhiHua Zhou
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.723
Subject(s) - ab initio , series (stratigraphy) , ground state , nonlinear optical , basis set , computational chemistry , ab initio quantum chemistry methods , field (mathematics) , materials science , nonlinear system , coumarin , molecular physics , molecule , physics , atomic physics , chemistry , quantum mechanics , density functional theory , organic chemistry , mathematics , paleontology , pure mathematics , biology
The molecular structure of a series of coumarin derivatives were optimized and their second_order nonlinear optical polarizabilities(β) were calculated by the restricted Hartree_Fock (RHF) ab initio level with the 6_31G basis set in Gamess package. The results include both the distribution of charges in the ground and the excitated state and β under the external field(λ=1064nm). It is revealed that this kind of compounds have fairly large second_order polarizabilities. Moreover, there is close relation between the best structures and the high values of β. So we consider that this series of compounds are worthy of being studied further.