Evaluation of Two-Center, Two-Electron Integrals.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Journal of chemical theory and computation
دوره 2 2 شماره
صفحات -
تاریخ انتشار 2006