Intermolecular potential of the methane dimer and trimer

Autor:	Grzegorz Chal, M. M. Szczȩśniak, S. M. Cybulski, Steve Scheiner, asiński
Rok vydání:	1990
Předmět:	Electronic correlation Dimer Exchange interaction Intermolecular force General Physics and Astronomy Trimer Electronic structure chemistry.chemical_compound chemistry Chemical physics Computational chemistry Physical and Theoretical Chemistry Dispersion (chemistry) Pair potential
Zdroj:	The Journal of Chemical Physics. 93:4243-4253
ISSN:	1089-7690 0021-9606
Popis:	The Heitler–London (HL) exchange energy is responsible for the anisotropy of the pair potential in methane. The equilibrium dimer structure is that which minimizes steric repulsion between hydrogens belonging to opposite subsystems. Dispersion energy, which represents a dominating attractive contribution, displays an orientation dependence which is the mirror image of that for HL exchange. The three‐body correction to the pair potential is a superposition of HL and second‐order exchange nonadditivities combined with the Axilrod–Teller dispersion nonadditivity. A great deal of cancellation between these terms results in near additivity of methane interactions in the long and intermediate regions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c596c9f6dafb040206411bef88604483 https://doi.org/10.1063/1.458757 Zobrazit plný text záznamu