A Hybrid approach to molecular continuum processes combiningGaussian basis functions and the discrete variable representation

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 exterio...

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Bibliographic Details
Published in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2005-08, Vol.72 (5)
Main Authors: Rescigno, Thomas N., Horner, Daniel A., Yip, Frank L., McCurdy,C. William
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
WAVE FUNCTIONS
Online Access:Get full text
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Summary: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+.
ISSN:1050-2947
1094-1622
DOI:10.1103/PhysRevA.72.052709