Modified statistical methods to calculate rare gas interaction potentials


Autoria(s): Brual, Gregorio B.
Contribuinte(s)

Department of Chemistry

Data(s)

09/07/2009

09/07/2009

09/07/1978

Resumo

New density functionals representing the exchange and correlation energies (per electron) are employed, based on the electron gas model, to calculate interaction potentials of noble gas systems X2 and XY, where X (and Y) are He,Ne,Ar and Kr, and of hydrogen atomrare gas systems H-X. The exchange energy density functional is that recommended by Handler and the correlation energy density functional is a rational function involving two parameters which were optimized to reproduce the correlation energy of He atom. Application of the two parameter function to other rare gas atoms shows that it is "universal"; i. e. ,accurate for the systems considered. The potentials obtained in this work compare well with recent experimental results and are a significant improvement over those from competing statistical modelS.

Identificador

http://hdl.handle.net/10464/1963

Idioma(s)

eng

Publicador

Brock University

Palavras-Chave #Gases, Rare--Statistical methods.
Tipo

Electronic Thesis or Dissertation