FREQUENCY-DEPENDENT POLARIZABILITIES AND 1ST HYPERPOLARIZABILITIES OFH2O

Authors
YI L AGREN H VAHTRAS O JORGENSEN P SPIRKO V HETTEMA H
Citation
L. Yi et al., FREQUENCY-DEPENDENT POLARIZABILITIES AND 1ST HYPERPOLARIZABILITIES OFH2O, The Journal of chemical physics, 98(9), 1993, pp. 7159-7164
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
98
Issue
9
Year of publication
1993
Pages
7159 - 7164
Database
ISI
SICI code
0021-9606(1993)98:9<7159:FPA1HO>2.0.ZU;2-4
Abstract
Static and frequency-dependent dipole polarizabilities a and first hyp erpolarizabilities beta are calculated for H2O using self-consistent f ield (SCF) and multiconfigurational self-consistent-field (MCSCF) line ar and quadratic response theory. With an active orbital space where o ne correlating orbital is included for each occupied valence orbital e xcellent agreement is obtained with the experimental hyperpolarizabili ty. Basis set dependency has been investigated and a detailed vibratio nal analysis has been carried out.