Effective potential methods in variational treatments of electron-molecule collisions. I. Theoretical formulation

Journal Article · Mon Jan 01 00:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.470881· OSTI ID:253448

Rescigno, T N; McCurdy, C W ^[1]

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1. Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

We investigate the use of current effective core potentials to simplify variational treatments of electron scattering by target molecules containing one or more heavy atoms. The nonlocal character of these potentials poses severe computational problems for general algebraic variational methods that do not rely on specific analytic schemes for computing matrix elements. We show that standard {ital l}-dependent pseudopotentials can be represented in a way that facilitates the numerical evaluation of the required collision integrals. {copyright} {ital 1996 American Institute of Physics.}

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 253448
• Journal Information: Journal of Chemical Physics, Vol. 104, Issue 1; Other Information: PBD: Jan 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRON-MOLECULE COLLISIONS
VARIATIONAL METHODS
CALCULATION METHODS
CROSS SECTIONS
ELASTIC SCATTERING
ELECTRONIC STRUCTURE
MATRIX ELEMENTS
PSEUDOPOTENTIAL