INVESTIGADORES
SERRA Pablo
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. 396 - 401
ISSN:
1549-9618
Resumen:
We present a new analytic treatment of two electron integrals over two centreincluding correlation (interelectronic distance) explicitly in the wave function. Allthe integrals needed for the evaluation of the matrix elements of any diatomic twoelectron molecule are obtained as analytic recursion expressions. As an application ofthis method in molecular physics we calculate the value of the ground state energy andequilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimerapproximation.
