Calculation of dynamic polarizabilities of He, H/sub 2/, Ne, HF, H/sub 2/O, NH/sub 3/, and CH/sub 4/ with MC-SCF wave functions

Journal Article · Sat Nov 30 23:00:00 EST 1985 · J. Chem. Phys.; (United States)

OSTI ID:6337020

Reinsch, E

In order to calculate frequency dependent polarizabilities, time dependent perturbation theory for MC-SCF wave functions has been used and a significant part of the correlation contribution is accounted for. Explicit formulas for the coefficients of the system of linear equations to be solved have been given. The results reported for ..cap alpha..(..omega..) of He, H/sub 2/, Ne, HF, H/sub 2/O, NH/sub 3/, and CH/sub 4/ show that in the case of the two electron systems excellent results can be obtained and that in the case of the ten electron systems with 45-configuration wave functions about 80% of the correlation contribution for ..omega.. = 0 have been included. The absolute accuracy for the latter case is in the range of 4% to 9.5%. For large ..omega.. values the experimental polarizability increases slightly more than the calculated values.

• Research Organization: Fachbereich Chemie der Johann Wolfgang Goethe Universitaet, Frankfurt a. Main, Niederurseler Hang, West Germany
• OSTI ID: 6337020
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:11; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
AMMONIA
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FUNCTIONS
GASES
HELIUM
HYDRIDES
HYDROCARBONS
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INORGANIC ACIDS
METHANE
NEON
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLARIZABILITY
RARE GASES
SELF-CONSISTENT FIELD
WATER
WAVE FUNCTIONS