Use of Gauss--Hermite quadrature in the treatment of predisssociation resonances with the

Yan Li; Bludsky, Ota; Hirsch, Gerhard; Buenker, Robert J.
August 1997
Journal of Chemical Physics;8/22/1997, Vol. 107 Issue 8, p3014
Academic Journal
Discusses an efficient numerical integration procedure based on the Gauss-Hermite quadrature. Evaluation of rovibrational Hamiltonian matrix elements in a basis of complex-scaled harmonic oscillator functions; Direct employment of molecular potential energy and coupling data; Convergence properties in the diabatic basis.


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