A Hybrid approach to molecular continuum processes combiningGaussian basis functions and the discrete variable representation
Description: Gaussian basis functions, routinely employed in molecular electronic structure calculations, can be combined with numerical grid-based functions in a discrete variable representation to provide an efficient method for computing molecular continuum wave functions. This approach, combined with exterior complex scaling, obviates the need for slowly convergent single-center expansions, and allows one to study a variety of electron-molecule collision problems. The method is illustrated by computation of various bound and continuum properties of H2+.
Date: August 29, 2005
Creator: Rescigno, Thomas N.; Horner, Daniel A.; Yip, Frank L. & McCurdy,C. William
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