Title
Partitioning of higher multipole polarizabilities : numerical evaluation of transferability
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
115(2011) :45 , p. 13096-13103
ISSN
1089-5639
1520-5215
ISI
000296685500070
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In this work, the partitioning of higher multipole polarizabilities, such as dipolequadrupole, quadrupoledipole, and quadrupolequadrupole polarizabilities, into atomic contributions is studied. Partitioning of higher multipole polarizabilities is necessary in the study of accurate interaction energies where dispersion interactions are of importance. The fractional occupation Hirhsfeld-I (FOHI) method is used to calculate the atomic polarizabilities and is briefly explained together with the methodology for partitioning of the polarizabilities. The atomic multipole polarizabilities are calculated for different sets of molecules, linear alkanes, water clusters, and small organic molecules with different functional groups. It is found that the atomic and group contributions of the dipole and quadrupole polarizabilities are transferable as a function of the functional groups.
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