Semiclassical nonadiabatic dynamics with quantum trajectories

Journal Article · Tue Mar 01 04:00:00 EST 2005 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.71.032511· OSTI ID:20650399

Rassolov, Vitaly A; Garashchuk, Sophya ^[1]

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1. Department of Chemistry and Biochemistry, University of South Carolina, Columbia South Carolina 29208 (United States)

Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polar-coordinate space representation of a wave function. The polar part describes the overall time evolution of the wave-function components semiclassically using the single-surface approximate quantum potential. The coordinate part represents a complex 'population' amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the high-energy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical curve-crossing problem. The energy-resolved probabilities obtained from the time evolution of two wave packets for a wide range of energies are in excellent agreement with exact results for energies above the threshold of the diabatic reaction, including the case of total nonadiabatic transition.

• OSTI ID: 20650399
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 71; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
AMPLITUDES
COORDINATES
COUPLING
EVOLUTION
POTENTIALS
PROBABILITY
REACTION KINETICS
SEMICLASSICAL APPROXIMATION
SPACE
SURFACES
WAVE FUNCTIONS
WAVE PACKETS