Exchange energy calculation of He-He with supermolecular one-matrix
| Contribuinte(s) |
Department of Chemistry |
|---|---|
| Data(s) |
09/07/2009
09/07/2009
09/07/1982
|
| Resumo |
Exch~nge energy of the He-He system is calculated using the one-density matrix which has been modified according to the supermolecular density formula quoted by Kolos. The exchange energy integrals are computed analytically and by the Monte Carlo method. The results obtained from both ways compared favourably,with the results obtained from the SCF program HONDO |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
Brock University |
| Palavras-Chave | #Matrices. #Molecules. #Electrons. #Monte Carlo method. #He-He system. #HONDO (Computer program) |
| Tipo |
Electronic Thesis or Dissertation |
