To provide an insight into the third-order nonlinear optical (NLO) behaviour of a series of tetrathiafulvalene (TTF)-based molecules, the third-order NLO properties and two-photon absorption characterizations have been theoretically investigated by means of the time-dependent Hartree-Fock method. According to ab-initio calculation results, the examined molecules exhibit second hyperpolarizabilities with non-zero values, implying microscopic third-order optical nonlinearity. Our computed results are also in good agreement with the previous experimental observations on the title compounds.
机构:State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jilin University, Changchun, Jilin 130023, China,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jil
任爱民
封继康
论文数: 0引用数: 0
h-index: 0
机构:State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jilin University, Changchun, Jilin 130023, China,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jil
封继康
刘孝娟
论文数: 0引用数: 0
h-index: 0
机构:State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jilin University, Changchun, Jilin 130023, China,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jil