Ab initio treatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled-channel scattering equations in electronically adiabatic representations
We calculate the adiabatic potential energy curves and nonadiabatic first-derivative couplings for the X, A, and C /sup 1/..sigma../sup +/ states of KH by an ab initio one-electron pseudopotential formalism. The splitting of the X and A curves at the avoided crossing is in good agreement with experiment. The ab initio results are used to calculate the electronically inelastic transition probabilities and cross sections for K+H collisions at low energies by R matrix propagation in the adiabatic representation with exponential sector transformations. Since this method has never been applied before, we made an extensive study of its convergence properties and efficiency. We found it to be a convenient, accurate, and efficient method. The cross sections are changed by about a factor of two when the potential curves are changed by a different treatment of the KH/sup +/ core, but only by about 1% when the assumptions about the nonadiabatic second-derivative coupling terms are altered. Our estimate of the 4/sup 2/P..-->.. 4/sup 2/S quenching cross section at 0.022 eV relative translational energy is 2--4 x 10/sup -4/ a/sup 2//sub 0/. This increases to 8--10 x 10/sup -4/ a/sup 2//sub 0/ by 1.1 eV. The emphasis in this article is on testing and evaluating the new method for solving the scattering problem rather than on the cross sections themselves.
- Research Organization:
- Chemical Physics Section, Battelle Columbus Laboratories, Columbus, Ohio 43201
- OSTI ID:
- 6733450
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 74:1
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HYDROGEN
ATOM-ATOM COLLISIONS
POTASSIUM
COUPLED CHANNEL THEORY
CROSS SECTIONS
ENERGY-LEVEL TRANSITIONS
INELASTIC SCATTERING
R MATRIX
ALKALI METALS
ATOM COLLISIONS
COLLISIONS
ELEMENTS
MATRICES
METALS
NONMETALS
SCATTERING
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena