The nonlinear second order optical susceptibilities ( β ) of a series of multi branched molecules with triphenylbenezene as π center have been calculated by means of a combination of intermediate neglect of diff...The nonlinear second order optical susceptibilities ( β ) of a series of multi branched molecules with triphenylbenezene as π center have been calculated by means of a combination of intermediate neglect of differential overlap Hamiltonian with the configuration interaction (INDO/SDCI) method combined with sum over states expression (SOS). The results show that the β values are increased by replacing benzene rings with thiophene rings in the branches, as well as by increasing the donating and accepting strength of the three terminal substituents. The properties of the intermolecular charge transfer were studied through the calculation of charge changes between the ground and the main excited states and the frontier orbitals of these molecules. The results also indicate that these molecules investigated here possess improved transparency nonlinearity properties.展开更多
The equilibrium geometries and UV visible spectra of a series of donor C 60 molecules were obtained by means of the AM1 and INDO/CI method, on the basis of accurate geometric and electronic structures. The nonl...The equilibrium geometries and UV visible spectra of a series of donor C 60 molecules were obtained by means of the AM1 and INDO/CI method, on the basis of accurate geometric and electronic structures. The nonlinear second order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum Over States (SOS) expression. The calculated β ( λ =1 34 μm) values are 28 81, 48 56, 57 33, 66 99, 70 85, 85 84, and 142 14 (×10 -30 esu) for the molecules A, B, C, D, E, F and G, respectively. The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer. The results indicate that introduction of thienylethylene can enhancethe NLO response and the dimethyl^aniline substituted di^thienyl^ethylene C 60 (molecule G) possesses the largest NLO second order optical polarizability. The large β values can be attributed to the charge transfer between the substituents and C 60 , as well as within the three dimensional conjugated sphere of C 60 .展开更多
文摘The nonlinear second order optical susceptibilities ( β ) of a series of multi branched molecules with triphenylbenezene as π center have been calculated by means of a combination of intermediate neglect of differential overlap Hamiltonian with the configuration interaction (INDO/SDCI) method combined with sum over states expression (SOS). The results show that the β values are increased by replacing benzene rings with thiophene rings in the branches, as well as by increasing the donating and accepting strength of the three terminal substituents. The properties of the intermolecular charge transfer were studied through the calculation of charge changes between the ground and the main excited states and the frontier orbitals of these molecules. The results also indicate that these molecules investigated here possess improved transparency nonlinearity properties.
文摘The equilibrium geometries and UV visible spectra of a series of donor C 60 molecules were obtained by means of the AM1 and INDO/CI method, on the basis of accurate geometric and electronic structures. The nonlinear second order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum Over States (SOS) expression. The calculated β ( λ =1 34 μm) values are 28 81, 48 56, 57 33, 66 99, 70 85, 85 84, and 142 14 (×10 -30 esu) for the molecules A, B, C, D, E, F and G, respectively. The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer. The results indicate that introduction of thienylethylene can enhancethe NLO response and the dimethyl^aniline substituted di^thienyl^ethylene C 60 (molecule G) possesses the largest NLO second order optical polarizability. The large β values can be attributed to the charge transfer between the substituents and C 60 , as well as within the three dimensional conjugated sphere of C 60 .
