Simple analysis of intermolecular potentials: The mBq pair potential for collisions and energy transfer
2001 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, no 12, 2209-2215 p.Article in journal (Refereed) Published
We have investigated and compared four different theoretical and empirical procedures for the generation of simple but reliable pairwise atomÈatom potentials to be used as components in the construction of intermolecular potentials. A method is proposed wherein the parameters of a modified Buckingham potential with atomic monopoles (mBq potential) is obtained by Ðtting to MP2 energies for interacting molecules confined to approach in selected symmetry directions. The results for 31 atomic pairs are compared with earlier results obtained by electron gas density functional theory, best available quantum chemical calculation or spectroscopic Ðt. The evidence is that the mBq potentials can be of signiÐcant practical value in a wide range of applications.
Place, publisher, year, edition, pages
2001. Vol. 3, no 12, 2209-2215 p.
IdentifiersURN: urn:nbn:se:du-23354DOI: 10.1039/B100338KOAI: oai:DiVA.org:du-23354DiVA: diva2:1046370