On the coupling of intermolecular polarization and repulsion through pseudo-potentials

Research output: Contribution to journalArticle

Abstract

To improve the accuracy and transferability of molecular mechanics force fields, one needs a simple physical description of intermolecular polarization based on quantum chemistry. Ideally, in the quantum-chemical description, each molecule is treated separately and the interactions with other molecules are included as a perturbation. We propose a simple formulation of this perturbation, viz. to model the electrostatic part of the interactions exactly and the repulsive counterpart by a two-parameter pseudo-potential. Tests on three dimers at the Hartree–Fock and MP2 levels show that the interaction energies and the polarized charge densities are well reproduced.

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Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)94-99
JournalChemical Physics Letters
Volume468
Issue number1-3
Publication statusPublished - 2009
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Related research output

Pär Söderhjelm, 2009, Department of Theoretical Chemistry, Lund University. 172 p.

Research output: ThesisDoctoral Thesis (compilation)

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