Theoretical study of quantum molecular reaction dynamics and of the effects of intense laser radiation on a diatomic molecule
Within the very broad field of molecular dynamics, we have concentrated on two simple yet important systems. The systems are simple enough so that they are adequately described with a single Born-Oppenheimer potential energy surface and that the dynamics can be calculated accurately. They are important because they give insight into solving more complicated systems. First we discuss H + H/sub 2/ reactive scattering. We present an exact formalism for atom-diatom reactive scattering which avoids the problem of finding a coordinate system appropriate for both reactants and products. We present computational results for collinear H + H/sub 2/ reactive scattering which agree very well with previous calculations. We also present a coupled channel distorted wave Born approximation for atom-diatom reactive scattering which we show is a first order approximation to our exact formalism. We present coupled channel DWBA results for three dimensional H + H/sub 2/ reactive scattering. The second system is an isolated HF molecule in an intense laser field. Using classical trajectories and quantum dynamics, we look at energy absorbed and transition probabilities as a function of the laser pulse time and also averaged over the pulse time. Calculations are performed for both rotating and nonrotating HF. We examine one and two photon absorption about the fundamental frequency, multiphoton absorption, and overtone absorption. 127 references, 31 figures, 12 tables.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6163024
- Report Number(s):
- LBL-18859; ON: DE85006597
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
BORN APPROXIMATION
CATIONS
CHARGED PARTICLES
COLLISIONS
COUPLED CHANNEL BORN APPROXIMATION
CROSS SECTIONS
DATA
ELEMENTS
HYDROGEN
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
INELASTIC SCATTERING
INFORMATION
ION COLLISIONS
ION-MOLECULE COLLISIONS
IONS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
QUANTUM MECHANICS
SCATTERING
THEORETICAL DATA