Calculation of frequency-dependent second hyperpolarizabilities for electric field induced second harmonic generation in the second-order Moller-Plesset perturbation theory

Authors
Kobayashi, T Sasagane, K Aiga, F Yamaguchi, K
Citation
T. Kobayashi et al., Calculation of frequency-dependent second hyperpolarizabilities for electric field induced second harmonic generation in the second-order Moller-Plesset perturbation theory, J CHEM PHYS, 111(3), 1999, pp. 842-848
Citations number
30
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
111
Issue
3
Year of publication
1999
Pages
842 - 848
Database
ISI
SICI code
0021-9606(19990715)111:3<842:COFSHF>2.0.ZU;2-A
Abstract
The calculations of frequency-dependent second hyperpolarizabilities for th e (static) electric field induced second harmonic generation (ESHG) [gamma( -2 omega;omega,omega,0)] of the FH, H2O, CO, and NH3 molecules in the secon d-order Moller-Plesset perturbation theory (MP2) based on the quasienergy d erivative (QED) method are performed by numerical differentiation of freque ncy-dependent first hyperpolarizabilities for the second harmonic generatio n (SHG) [beta(-2 omega;omega,omega)] with respect to static electric fields . The QED-MP2 values of the ESHG second hyperpolarizabilities gamma(paralle l to)(-2 omega;omega,omega,0) of the H2O, CO, and NH3 molecules show good a greement with the experimental values. (C) 1999 American Institute of Physi cs. [S0021-9606(99)30625-5].