Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

Asbjörn Holt, Gunnar Karlström

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

The intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1255-1266, 2009
Originalspråkengelska
Sidor (från-till)1255-1266
TidskriftInternational Journal of Quantum Chemistry
Volym109
Nummer6
DOI
StatusPublished - 2009

Bibliografisk information

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)

Ämnesklassifikation (UKÄ)

  • Teoretisk kemi

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