Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2

H. Hettema*, P. E.S. Wormer, Poul Jørgensen, H. J.Aa Jensen, T. Helgaker

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

We report frequency-dependent dipole and quadrupole polarizabilities of the oxygen molecule in its 3g - ground state. These properties are obtained by means of the multiconfiguration selfconsistent field method and used for the computation of the van der Waals coefficients of (O2)2 and the O2-Rg dimers, where Rg is He, Ne, Ar, and Kr. The required frequency-dependent polarizabilities of the rare gases were computed earlier by means of second-order many body perturbation theory.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind100
Udgave nummer2
Sider (fra-til)1297-1302
Antal sider6
ISSN0021-9606
DOI
StatusUdgivet - 1. jan. 1994

Fingeraftryk

Noble Gases
Dimers
Ground state
dimers
Oxygen
Molecules
coefficients
rare gases
perturbation theory
quadrupoles
dipoles
ground state
oxygen
molecules

Citer dette

Hettema, H. ; Wormer, P. E.S. ; Jørgensen, Poul ; Jensen, H. J.Aa ; Helgaker, T. / Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2. I: The Journal of Chemical Physics. 1994 ; Bind 100, Nr. 2. s. 1297-1302.
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Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2. / Hettema, H.; Wormer, P. E.S.; Jørgensen, Poul; Jensen, H. J.Aa; Helgaker, T.

I: The Journal of Chemical Physics, Bind 100, Nr. 2, 01.01.1994, s. 1297-1302.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2

AU - Hettema, H.

AU - Wormer, P. E.S.

AU - Jørgensen, Poul

AU - Jensen, H. J.Aa

AU - Helgaker, T.

PY - 1994/1/1

Y1 - 1994/1/1

N2 - We report frequency-dependent dipole and quadrupole polarizabilities of the oxygen molecule in its 3∑g - ground state. These properties are obtained by means of the multiconfiguration selfconsistent field method and used for the computation of the van der Waals coefficients of (O2)2 and the O2-Rg dimers, where Rg is He, Ne, Ar, and Kr. The required frequency-dependent polarizabilities of the rare gases were computed earlier by means of second-order many body perturbation theory.

AB - We report frequency-dependent dipole and quadrupole polarizabilities of the oxygen molecule in its 3∑g - ground state. These properties are obtained by means of the multiconfiguration selfconsistent field method and used for the computation of the van der Waals coefficients of (O2)2 and the O2-Rg dimers, where Rg is He, Ne, Ar, and Kr. The required frequency-dependent polarizabilities of the rare gases were computed earlier by means of second-order many body perturbation theory.

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DO - 10.1063/1.467256

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