Inclusion of exact exchange in the noniterative partial-differential-equation method of electron-molecule scattering: Application to e-N/sub 2/

Journal Article · Sat Jun 01 04:00:00 EDT 1985 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.31.3620· OSTI ID:5545108

Weatherford, C A; Onda, K; Temkin, A

A method for including exchange exactly in the framework of the noniterative partial-differential-equation (PDE) approach (Phys. Rev. A 28, 621 (1983)) to electron-molecule scattering is presented. The method consists of breaking down the exchange equation into a set of inhomogeneous equations without integral terms. The difference form of the latter can then be solved by a straightforward generalization of the uncoupled noniterative PDE technique. Application is made to e-N/sub 2/ scattering in the fixed-nuclei approximation. The method is checked by comparing with other static- (exact) exchange calculations; agreement is found to be satisfactory particularly with new (unpublished) linear-algebraic results of Collins. A polarization potential, previously derived on the basis of a polarized-orbital treatment generalized to molecular targets, is then added; comparison is made with our previous results based on a Hara local exchange (HFEGE) approximation. The results show that HFEGE, as we had previously modified it, was less attractive than exact exchange. With exact exchange we are led alternatively to weaken the short-range part of the polarization potential with the consequence that agreement with other (exact) exchange-adiabatic calculations is excellent. The modified polarization potential is expected to be very useful in more elaborate scattering calculations.

• Research Organization: Atomic Physics Office, Laboratory for Astronomy and Solar Physics, NASA/Goddard Space Flight Center, National Aeronautics and Space Administration, Greenbelt, Maryland 20771
• OSTI ID: 5545108
• Journal Information: Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 31:6; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
COLLISIONS
DIFFERENTIAL EQUATIONS
DISTANCE
ELECTRON COLLISIONS
ELECTRON EXCHANGE
ELECTRON TRANSFER
ELECTRON-MOLECULE COLLISIONS
ELEMENTS
EQUATIONS
INTERACTION RANGE
MOLECULE COLLISIONS
NITROGEN
NONLOCAL POTENTIAL
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIALS
SCATTERING