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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)94-99
TidskriftChemical Physics Letters
Volym468
Utgåva nummer1-3
StatusPublished - 2009
PublikationskategoriForskning
Peer review utfördJa

Relaterad forskningsoutput

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

Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

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