Ab initio and semi-empirical studies of the static polarizability and the second hyperpolarizability of diamond: finite T-d symmetry models from CH4 to C281H172

作者：Bishop DM^*; Gu FL

来源：Chemical Physics Letters, 2000, 317(3-5): 322-329.

DOI：10.1016/s0009-2614(99)01337-8

The mean static polarizability and second hyperpolarizability of a series of diamond-like molecules capped by hydrogen atoms have been calculated. Both semi-empirical (MNDO. AM1, PM3) and ab initio Hartree-Fock (with basis sets STO-3G, 3-21G, 6-31G**) methods have been used. The results enable the determination of the mean polarizability of diamond and on estimation of the second hyperpolarizability:. The values an consistent with the little experimental data available.

• 出版日期2000-2-4