Time dependent wave packet approach to three-dimensional gas--surface scattering

Journal Article · Mon Aug 15 04:00:00 EDT 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.445992· OSTI ID:5837792

Drolshagen, G; Heller, E J

A time dependent wave packet approach to gas--surface scattering is presented. This semiclassical method is based on Gaussian wave functions whose average positions and momenta are those of classical trajectories. The initial states are represented as superpositions of Gaussian wave packets. These wave packets are propagated individually and after the collision, the scattering information is extracted by projecting them onto the final states in a coherent way, according to the initial expansion coefficients. The powerful new approach allows the treatment of surface imperfections as well as the inclusion of more degrees of freedom of the surface or the gas particle. The accuracy of the present semiclassical method is tested by a comparison with exact quantal calculations for He--LiF diffractive scattering and in most cases excellent agreement is found. In addition, the wave packet approach is used to calculate diffraction probabilities at high energies and to examine the interference structure of the scattered particles as a function of the size of the surface from which the scattering occurs.

• Research Organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5837792
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:4; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640301* -- Atomic
Molecular & Chemical Physics-- Beams & their Reactions
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALKALI METAL COMPOUNDS
ATOM COLLISIONS
COLLISIONS
ELEMENTS
FLUIDS
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
GASES
HALIDES
HALOGEN COMPOUNDS
HELIUM
LITHIUM COMPOUNDS
LITHIUM FLUORIDES
LITHIUM HALIDES
NONMETALS
RARE GASES
SCATTERING
SEMICLASSICAL APPROXIMATION
SURFACES
TIME DEPENDENCE
WAVE FUNCTIONS
WAVE PACKETS