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Frequency-dependent polarizabilities and first hyperpolarizabilities of H2O.

Authors :
Luo, Yi
Ågren, Hans
Vahtras, Olav
Jo\rgensen, Poul
Spirko, Vladimir
Hettema, Hinne
Source :
Journal of Chemical Physics. 5/1/1993, Vol. 98 Issue 9, p7159. 6p. 6 Charts, 2 Graphs.
Publication Year :
1993

Abstract

Static and frequency-dependent dipole polarizabilities α and first hyperpolarizabilities β are calculated for H2O using self-consistent field (SCF) and multiconfigurational self-consistent- field (MCSCF) linear and quadratic response theory. With an active orbital space where one correlating orbital is included for each occupied valence orbital excellent agreement is obtained with the experimental hyperpolarizability. Basis set dependency has been investigated and a detailed vibrational analysis has been carried out. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
98
Issue :
9
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
7618673
Full Text :
https://doi.org/10.1063/1.464733