Multiple trajectory theory for curve crossing problems obtained by using a Gaussian wave packet representation of the nuclear motion
This article is concerned with the time dependent quantum theory of collision of heavy particles that result in the excitation of internal degrees of freedom, such as electronic excitations or charge transfer. Attempts to treat the motion of the heavy particle classically encounter difficulties typical to all problems in which the classical degrees of freedom are strongly coupled to quantum degrees of freedom: They lack a feedback mechanism that will force the classical degree of freedom to respond to the excitation of the quantum companion. To avoid such difficulties we propose a method in which the nuclear wave function associated with each electronic state is represented by a Gaussian wave packet. Each packet is propagated by the time dependent Schroedinger equation on a different electronic energy surface in a manner that resembles classical mechanics but perserves many quantum properties such as Heisenberg uncertainty principle, quantum interference, zero point motion, and the quantum mechanical rules for computing observables. Various limiting cases are discussed in detail and compared numerically.
- Research Organization:
- Department of Chemistry, University of California, Santa Barbara, California 93106
- OSTI ID:
- 6388812
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 84:1
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ATOM COLLISIONS
CHARGE EXCHANGE
ION COLLISIONS
ELECTRONIC STRUCTURE
EXCITATION
QUANTUM MECHANICS
SCHROEDINGER EQUATION
TIME DEPENDENCE
WAVE PACKETS
WAVE PROPAGATION
COLLISIONS
DIFFERENTIAL EQUATIONS
ENERGY-LEVEL TRANSITIONS
EQUATIONS
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
WAVE EQUATIONS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena