Theoretical studies of molecualr collision processes: (I) two-potential approach for electron-molecular scattering, (II) three-dimensional quantum mechanical study on atom-molecule reactive collision with rotationally pre-excited target molecule

Thesis/Dissertation · Tue Jan 01 00:00:00 EST 1980

OSTI ID:5421281

Sun, J C

Theoretical studies have been carried out on two categories of molecular collision processes: (I) molecule scattering with a light incident particle-electron, and (II) molecule scattering with a heavy incident particle atom. For the electron-molecule scattering, a general approach, two-potential approach, has been formulated for elastic and vibrational transitions with intermediate- and high-energy impact electrons. In this approach, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic center, and a permanent/induced long-ranged potential. Applications to e-N/sub 2/, e-CO, and e-CO/sub 2/ scatterings from 50-800 eV incident electron energy have yielded good agreement with absolutely calibrated experiments. This study has helped in understanding the physical effects responsible for the structure in the differential cross section as well as to gain a clear physical picture of the detail of the electron-molecule scattering process. The three-dimensional atom-molecule reactive collision has been studied quantum-mechanically within the T-matrix formalism with the adiabetic approximation. By formulating the problem in the body-fixed coordinate system, it was possible to study the scattering process with the rotationally pre-excited target molecule. Application to the D + H/sub 2/ reaction on the ab initio Liu-Wiegbahn-Truhlar-Horowitz (LSTH) surface has been made. Scattering cross sections of the rotationally pre-excited target molecule are in general 2 to 3 times smaller than those of the ground state molecule. Various dynamical scattering attributes are averaged at the beam temperature of the experiment of Geddes, Krause and Fite (GKF) and have yielded good agreement with the GKF experiment.

• Research Organization: California Univ., Riverside (USA)
• OSTI ID: 5421281
• Resource Relation: Other Information: Thesis (Ph. D.)
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOM-MOLECULE COLLISIONS
DIFFERENTIAL CROSS SECTIONS
CARBON DIOXIDE
ELECTRON-MOLECULE COLLISIONS
CARBON MONOXIDE
NITROGEN
ADIABATIC APPROXIMATION
ENERGY-LEVEL TRANSITIONS
EV RANGE 10-100
EV RANGE 100-1000
MOLECULE COLLISIONS
S MATRIX
SCATTERING
SURFACES
THEORETICAL DATA
ATOM COLLISIONS
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
CROSS SECTIONS
DATA
ELECTRON COLLISIONS
ELEMENTS
ENERGY RANGE
EV RANGE
INFORMATION
MATRICES
NONMETALS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena