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

Journal Article · Mon Aug 29 00:00:00 EDT 2005 · Physical Review A

DOI:https://doi.org/10.1103/PhysRevA.72.052709· OSTI ID:862085

Rescigno, Thomas N; Horner, Daniel A; Yip, Frank L; McCurdy, C William

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: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director. Office of Science. Office of Basic EnergySciences. Chemical Sciences Geosciences and Biosciences Division; National Science Foundation (NSF)
• DOE Contract Number: DE-AC02-05CH11231
• OSTI ID: 862085
• Report Number(s): LBNL-59090; PLRAAN; R&D Project: 409601; BnR: KC0301030; TRN: US0600379
• Journal Information: Physical Review A, Vol. 72, Issue 5; Related Information: Journal Publication Date: November22005; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
ELECTRON-MOLECULE COLLISIONS
WAVE FUNCTIONS