Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory

被引：110

作者：

Hattig, C ^{[1
]}

Christiansen, O ^{[1
]}

Jorgensen, P ^{[1
]}

机构：

[1] Univ Aarhus, Dept Chem, DK-8000 Aarhus C, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 02期

关键词：

D O I：

10.1016/S0009-2614(97)01227-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The coupled cluster cubic response function is derived using a time-averaged quasienergy Lagrangian and Fourier component variational perturbation theory. The obtained expressions are in accord with the 2n + 1 and 2n + 2 rules. The first implementation of the cubic response function is reported for frequency-dependent second hyperpolarizabilities for a coupled cluster singles and doubles wavefunction and sample calculations are presented for hyperpolarizabilities of N-2, for several third-order optical processes. The results are in excellent agreement with recent experiments for electric field induced second harmonic generation. (C) 1998 Elsevier Science B.V.

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页码：139 / 146

页数：8

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