Hybrid approach to molecular continuum processes combining Gaussian basis functions and the discrete variable representation

Journal Article · Tue Nov 15 04:00:00 EST 2005 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.72.0· OSTI ID:20786512

Rescigno, T N ^[1]; Horner, D A; Yip, F L ^[2]; McCurdy, C W ^[3]

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1. Lawrence Berkeley National Laboratory, Chemical Sciences, Berkeley, California 94720 (United States)
2. Department of Chemistry, University of California, Berkeley, California 94720 (United States)
3. Departments of Applied Science and Chemistry, University of California, Davis, California 95616 (United States)

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 H{sub 2}{sup +}.

• OSTI ID: 20786512
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 5 Vol. 72; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
EXPANSION
HYDROGEN IONS 2 PLUS
MOLECULES
WAVE FUNCTIONS