Journal ArticleDOI
Exact Quantum-Mechanical Calculation of a Collinear Collision of a Particle with a Harmonic Oscillator
Don Secrest,B. Robert Johnson +1 more
TLDR
In this article, a semi-empirical formula for computing quantum-mechanical transition probabilities for collinear collision of an atom with a diatomic molecule is given.Abstract:
Exact quantum‐mechanical calculations of the transition probabilities for the collinear collision of an atom with a diatomic molecule are performed. The diatomic molecule is treated as a harmonic oscillator. A range of interaction potentials from very hard to very soft are considered. It is found that for ``realistic'' interaction potentials the approximate calculations of Jackson and Mott are consistently high, even when the transition probabilities are low and good approximate results are expected. In some cases double and even triple quantum jumps are more important than single quantum jumps. Comparisons are made with exact classical calculations. A semiempirical formula is given for computing quantum‐mechanical transition probabilities from classical calculations.read more
Citations
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Time‐dependent approach to semiclassical dynamics
TL;DR: In this paper, a wave packet is decomposed into time-dependent wave packets, which spread minimally and which execute classical or nearly classical trajectories, assuming a Gaussian form for the wave packets and equations of motion for the Gaussians.
Journal ArticleDOI
The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations
TL;DR: The semiclassical (SC) initial value representation (IVR) as mentioned in this paper provides a potentially practical way for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of the dynamics of complex molecular systems (i.e., those with many degrees of freedom).
Journal ArticleDOI
Theory and application of the quantum phase-space distribution functions
TL;DR: In this article, a review of the quantum phase-space distribution functions with emphasis on both the fundamental characteristics and practical applications of the distribution functions is given, with particular attention to the Wigner distribution function and the Husimi distribution function.
Journal ArticleDOI
An improved log derivative method for inelastic scattering
TL;DR: In this article, a new method for solving the close coupled equations of inelastic scattering is presented, based on Johnson's log derivative algorithm, and uses the same quadrature for the solution of the corresponding integral equations.
Journal ArticleDOI
Classical S Matrix: Numerical Application to Inelastic Collisions
TL;DR: In this paper, a previously developed semiclassical theory of molecular collisions based on exact classical mechanics is applied to the linear atom-diatom collision (vibrational excitation).
References
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Book
Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز