A Hybrid approach to molecular continuum processes combiningGaussian basis functions and the discrete variable representation
Journal Article
·
· Physical Review A
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+.
- Research Organization:
- Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director. Office of Science. Office of Basic EnergySciences. Chemical Sciences Geosciences and Biosciences Division; National Science Foundation
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 862085
- Report Number(s):
- LBNL--59090; BnR: KC0301030
- 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
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