INVESTIGADORES
FERRON Alejandro
artículos
Título:
Evaluation of Two-Center, Two-Electron Integrals
Autor/es:
ALEJANDRO FERRÓN; PABLO SERRA
Revista:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Editorial:
American Chemical Society
Referencias:
Año: 2006 vol. 2 p. 306 - 311
ISSN:
1549-9618
Resumen:
We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.
