Theory of vibrational, rotational, and phonon inelastic collisions of a triatomic molecule by a crystal surface. II. Approximate methods and applications to resonance and adsorption

Journal Article · Sat Sep 01 04:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.3907· OSTI ID:6360685

Choi, B H; Guevenc, Z B; Liu, N L ^[1]

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1. Department of Physics, University of California, Riverside, Riverside, CA (USA)

Realistic theoretical approximation schemes for the calculation of phonon and vibrational-rotational (triatomic) molecule--crystal-surface inelastic scattering were derived from the formulation in the preceding paper. These schemes can be adopted to a flexible input potential and are at the same time capable of yielding effective {ital ab} {ital initio} computation. An iterative coupled-integral-equation method thus obtained is much more tractable than its counterpart of the coupled differential equation when phonons in the solid and vibrations and rotations of the molecular projectile are taken into account. This approach is further useful for the triatomic projectile case where multiphonon transitions become more probable compared to the light atom and/or diatom projectile, since it yields calculational procedures of DWBA of any higher orders as a byproduct. A rotationally impulsive integral-equation scheme appropriate for the triatomic molecular projectile (and basically applicable to the polyatomic case) with simplification of the rotational states of the molecule in the calculational procedures is also derived from this method.

• OSTI ID: 6360685
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:7; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

656003* -- Condensed Matter Physics-- Interactions between Beams & Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOUND STATE
COHERENT SCATTERING
COLLISIONS
CRYSTALS
DIFFRACTION
ENERGY LEVELS
EQUATIONS
EXCITED STATES
INELASTIC SCATTERING
INTEGRAL EQUATIONS
MOLECULE COLLISIONS
PHONONS
QUASI PARTICLES
RESONANCE
ROTATIONAL STATES
SCATTERING
VIBRATIONAL STATES