Generalization of the linear algebraic method to three dimensions

Journal Article · Tue Jan 01 04:00:00 EST 1991 · Physical Review, A; (USA)

DOI:https://doi.org/10.1103/PhysRevA.43.172· OSTI ID:6100462

Lynch, D L ^[1]; Schneider, B I ^[2]

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1. Department of Chemistry, University of Nevada, Reno, Reno, Nevada 89557 (US)
2. Theory Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US)

We present a numerical method for the solution of the Lippmann-Schwinger equation for electron-molecule collisions. By performing a three-dimensional numerical quadrature, this approach avoids both a basis-set representation of the wave function and a partial-wave expansion of the scattering potential. The resulting linear equations, analogous in form to the one-dimensional linear algebraic method, are solved with the direct iteration-variation method. Several numerical examples are presented. The prospect for using this numerical quadrature scheme for electron-polyatomic molecules is discussed.

• OSTI ID: 6100462
• Journal Information: Physical Review, A; (USA), Journal Name: Physical Review, A; (USA) Vol. 43:1; ISSN 1050-2947; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
COLLISIONS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
EQUATIONS
INTEGRAL EQUATIONS
LIPPMANN-SCHWINGER EQUATION
MOLECULE COLLISIONS
MOLECULES
NUMERICAL SOLUTION
POLYATOMIC MOLECULES
THREE-DIMENSIONAL CALCULATIONS