Partitioning of higher multipole polarizabilities: Numerical evaluation of transferability

D. Geldof, A. Krishtal, P. Geerlings, C. Van Alsenoy

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

In this work, the partitioning of higher multipole polarizabilities, such as dipole-quadrupole, quadrupole-dipole, and quadrupole-quadrupole 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.

Original languageEnglish (US)
Pages (from-to)13096-13103
Number of pages8
JournalJournal of Physical Chemistry A
Volume115
Issue number45
DOIs
StatePublished - Nov 17 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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