Baer-Kouri-Levin-Tobocman equations for reactive scattering: Use of free-wave Green's functions for three finite-mass atom systems

Journal Article · Fri Aug 01 00:00:00 EDT 1986 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.34.846· OSTI ID:5571584

Shima, Y; Baer, M; Kouri, D J

Recently a method for solving the Baer-Kouri-Levin-Tobocman integral equations was presented and applied to several collinear reactive systems. The method is based on using a distortion potential in the unperturbed Hamiltonian so that the translational part of the Green's function involves distorted elastic wave functions. In this work we report on a solution of these equations without a distortion potential so that the Green's function involves free (asymptotic) translational wave functions. The advantages of using these functions is that a certain amount of computer work is saved because some of the integrations can be carried out analytically. A disadvantage is that the rate of convergence with respect to both vibrational and translational basis functions is slower than when the smooth distortion potential is employed. Two diagnostics of the accuracy of the results are found to be the size of the determinant of coefficients of the simultaneous algebraic equations and symmetry of the R-italic matrix. In addition, it is found that if a distortion potential is used, one should choose it so that the resulting perturbation is made small and of least extent possible. This accelerates convergence of the solution with respect to basis size.

• Research Organization: Applied Mathematics, Soreq Nuclear Research Center, Yavne, Israel 70600
• OSTI ID: 5571584
• Journal Information: Phys. Rev. A; (United States), Vol. 34:2
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
GREEN FUNCTION
CONVERGENCE
COUPLED CHANNEL THEORY
FLUORINE
HYDROGEN
INTEGRAL EQUATIONS
LIPPMANN-SCHWINGER EQUATION
MOLECULES
POTENTIALS
REACTION KINETICS
SCATTERING
THREE-DIMENSIONAL CALCULATIONS
WAVE FUNCTIONS
COLLISIONS
ELEMENTS
EQUATIONS
FUNCTIONS
HALOGENS
KINETICS
NONMETALS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena