Partitioning of higher multipole polarizabilities: Numerical evaluation of transferability

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

doi:https://doi.org/10.1021/jp2076897

Partitioning of higher multipole polarizabilities: Numerical evaluation of transferability

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

Research output: Contribution to journal › Article › peer-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 language	American English
Pages (from-to)	13096-13103
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	115
Issue number	45
DOIs	https://doi.org/10.1021/jp2076897
State	Published - Nov 17 2011
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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title = "Partitioning of higher multipole polarizabilities: Numerical evaluation of transferability",

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.",

author = "D. Geldof and A. Krishtal and P. Geerlings and {Van Alsenoy}, C.",

year = "2011",

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TY - JOUR

T1 - Partitioning of higher multipole polarizabilities

T2 - Numerical evaluation of transferability

AU - Geldof, D.

AU - Krishtal, A.

AU - Geerlings, P.

AU - Van Alsenoy, C.

PY - 2011/11/17

Y1 - 2011/11/17

N2 - 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.

AB - 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.

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EP - 13103

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 45

ER -

Partitioning of higher multipole polarizabilities: Numerical evaluation of transferability

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