Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F,Cl and Br) |
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| Authors: | Martin J. Packer Erik K. Dalskov Stephan P. A. Sauer Jens Oddershede |
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| Affiliation: | (1) Department of Chemistry, Odense University, DK-5230 Odense M, Denmark;(2) Present address: University Chemical Laboratory, Lensfield Road, CB2 1EW Cambridge, England |
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| Abstract: | Summary We report values of the correlated dynamic dipole polarizability for the halides HX and CH3X (X = F, Cl and Br). The polarizabilities are calculated 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 second-order dipole moments using both the  relaxed and unrelaxed MP2 density matrices. The relaxed results are in better agreement with experiment. |
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| Keywords: | Polarization propagator SOPPA Dynamic polarizability Depolarization ratio Dipole moment |
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