PPLICATION OF A FUNCTIONAL CORRELATION ENERGY IN COMPARISON WITH SCF CALCULATIONS G2 THEORY FOR DISSOCIATION ENERGIES IN MOLECULES LA SERIE CH4-nCln

• Autor: Cjuno H., Jesús A.
• Formato: artículo
• Fecha de Publicación: 2004
• Institución: Universidad Nacional Mayor de San Marcos
• Repositorio: Revistas - Universidad Nacional Mayor de San Marcos
• Lenguaje: español
• OAI Identifier: oai:ojs.csi.unmsm:article/4794
• Enlace del recurso: https://revistasinvestigacion.unmsm.edu.pe/index.php/quim/article/view/4794
• Nivel de acceso: acceso abierto
• Materia: Correlation energy; methane; tetrachloride of carbon; dissociation energy; SCF; Energía de correlación; metano; tetraclorometano; energía de disociación

The objective of this work has been to study the behavior of the one correlation energy functional Ec=[ño(R),ñ2o(R),{z}], through the calculation the dissociation energy in molecules of the series methane - tetrachloromethane (Ch4-nCln) obtained from the group of G2 molecules. The functional, once incorporate to the program Gaussian 92/DFT has been used to develop comparative monoconfigurational calculations with the method G2 implemented in the versions Gaussian 98 and 03. The results show a growing error with relationship to the increment of chlorine atoms, or the same thing with the number of electrons (N). In this sense, the functional show that the dependence with N can be improved.