Complex trajectories sans isochrones: Quantum barrier scattering with rectilinear constant velocity trajectories

Journal Article · Sun Oct 28 04:00:00 EDT 2007 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2790006· OSTI ID:21024393

Rowland, Brad A; Wyatt, Robert E ^[1]

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1. Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712 (United States)

One of the major obstacles in employing complex-valued trajectory methods for quantum barrier scattering calculations is the search for isochrones. In this study, complex-valued derivative propagation method trajectories in the arbitrary Lagrangian-Eulerian frame are employed to solve the complex Hamilton-Jacobi equation for quantum barrier scattering problems employing constant velocity trajectories moving along rectilinear paths whose initial points can be in the complex plane or even along the real axis. It is shown that this effectively removes the need for isochrones for barrier transmission problems. Model problems tested include the Eckart, Gaussian, and metastable quadratic+cubic potentials over a variety of wave packet energies. For comparison, the ''exact'' solution is computed from the time-dependent Schroedinger equation via pseudospectral methods.

• OSTI ID: 21024393
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 127; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
HAMILTON-JACOBI EQUATIONS
LAGRANGIAN FUNCTION
REACTION KINETICS
SCATTERING
SCHROEDINGER EQUATION
TIME DEPENDENCE
WAVE PACKETS