On the Calculation of Matrix Elements between Polynomial Basis Functions

نویسنده

  • Jonathan .TENNYSON
چکیده

A method of evaluating matrix elements between polynomial basis functions is proposed involving the explicit expansion of the operator in terms of the polynomial. The method is shown to have several advantages over the direct evaluation of these matrix elements by Gaussian quadrature, including savings of up to a factor of 6N for an N-dimensional integral. Application to the calculation of polyatomic rotation-vibration spectra is discussed.

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تاریخ انتشار 1985