论文信息 - Calculation of the nonlinear optical properties of molecules

Calculation of the nonlinear optical properties of molecules

A finite‐field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.

James J. P. Stewart | Henry A. Kurtz | J. Stewart | H. Kurtz | K. M. Dieter

[1] David J. Williams,et al. Nonlinear optical properties of organic and polymeric materials , 1983 .

[2] V. J. Docherty,et al. Calculation of the second-order electronic polarizabilities of some organic molecules. Part 1 , 1985 .

[3] James J. P. Stewart,et al. A new procedure for calculating molecular polarizabilities; applications using MNDO , 1984 .

[4] R. Bartlett,et al. Molecular hyperpolarizabilities. I. Theoretical calculations including correlation , 1979 .

[5] D. Shelton. Dispersion of the nonlinear susceptibility measured for benzene , 1985 .

[6] J. Stewart. Optimization of parameters for semiempirical methods II. Applications , 1989 .

[7] J. Stewart. Optimization of parameters for semiempirical methods I. Method , 1989 .