Adiabatic semiclassical perturbation theory for vibrationally inelastic scattering. III. Morse oscillators

Journal Article · Sun Oct 31 23:00:00 EST 1982 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.444399· OSTI ID:6705083

Vasan, V S; Cross, R J

We have modified our previous adiabatic theory for vibrationally inelastic scattering (J. Chem. Phys. 71, 1426 (1979)). A perturbation calculation is done using a partially adiabatic basis set. The result is exponentiated to give the full scattering matrix. Several improvements were made in the theory for collinear scattering from harmonic oscillators. The accuracy is much better than the previous version, and the computation time is less. The theory has been adapted for the Morse oscillator, and the accuracy is as good or better than for the harmonic oscillator except for the system He+HBr. The poor accuracy in the case of He+HBr seems to be due to the large perturbation involved as well as the mass combinations of the various atoms involved in the collision.

• Research Organization: Department of Chemistry, Yale University, New Haven, Connecticut 06520
• OSTI ID: 6705083
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 77:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC APPROXIMATION
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
ENERGY LEVELS
ENERGY TRANSFER
EXCITED STATES
INELASTIC SCATTERING
MOLECULE COLLISIONS
MORSE POTENTIAL
PERTURBATION THEORY
POTENTIALS
SCATTERING
VIBRATIONAL STATES