info:eu-repo/semantics/article
Evaluation of two-center, two-electron integrals
Fecha
2006-12Registro en:
Ferrón, Alejandro; Serra, Pablo; Evaluation of two-center, two-electron integrals; American Chemical Society; Journal of Chemical Theory and Computation; 2; 2; 12-2006; 306-311
1549-9618
1549-9626
CONICET Digital
CONICET
Autor
Ferrón, Alejandro
Serra, Pablo
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.