Diatomic transition operators: Results of L/sup 2/ basis expansions

Journal Article · Sat Mar 01 04:00:00 EST 1980 · J. Chem. Phys.; (United States)

OSTI ID:5683145

Kuruoglu, Z C; Micha, D A

We study several expansion methods for two-atom transition operators T in terms of square-integrable functions. Methods were chosen such that (i) they apply to general potentials of interest in atomic systems; (ii) their numerical accuracy can be systematically improved; and (iii) they provide T operators useful in the solution of three- and many-atom problems. We describe the Hilbert--Schmidt and unitary pole expansion in terms of variationally calculated Weinberg states, and an implementation of the Schwinger variational method for diatomic potentials. Results are presented for the lowest /sup 1/..sigma.. and /sup 3/..sigma.. potentials of H/sub 2/, and include partially and completely off-energy-shell T matrix elements for several angular momenta, energies and wave numbers, calculated within the variational, Hilbert--Schmidt, and unitary pole expansions.

• Research Organization: Departments of Chemistry and of Physics, University of Florida, Gainesville, Florida 32611
• OSTI ID: 5683145
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
CRYOGENIC FLUIDS
ELEMENTS
ENERGY-LEVEL TRANSITIONS
FLUIDS
FUNCTIONS
HYDROGEN
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MOLECULAR MODELS
MOLECULES
NONMETALS
QUANTUM OPERATORS
VARIATIONAL METHODS
WAVE FUNCTIONS