CORRELATED DIPOLE POLARIZABILITIES AND DIPOLE-MOMENTS OF THE HALIDES HX AND CH3X (X=F, CL AND BR)

Authors
PACKER MJ DALSKOV EK SAUER SPA ODDERSHEDE J
Citation
Mj. Packer et al., CORRELATED DIPOLE POLARIZABILITIES AND DIPOLE-MOMENTS OF THE HALIDES HX AND CH3X (X=F, CL AND BR), Theoretica Chimica Acta, 89(5-6), 1994, pp. 323-333
Citations number
70
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
89
Issue
5-6
Year of publication
1994
Pages
323 - 333
Database
ISI
SICI code
0040-5744(1994)89:5-6<323:CDPADO>2.0.ZU;2-Q
Abstract
We report values of the correlated dynamic dipole polarizability for t he halides HX and CH3X (X = F, Cl and Br). The polarizabilities are ca lculated within the second-order polarization propagator approximation (SOPPA). The correlated results are in much better agreement with the available experimental results, compared to RPA. We also report the s econd-order dipole moments using both the ''relaxed'' and ''unrelaxed' ' MP2 density matrices. The relaxed results are in better agreement wi th experiment.