Quantum trajectory dynamics in arbitrary coordinates

Vitaly A. Rassolov, Sophya Garashchuk, George C Schatz

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The quantum trajectory approach is generalized to arbitrary coordinate systems, including curvilinear coordinates. This allows one to perform an approximate quantum trajectory propagation, which scales favorably with system size, in the same framework as standard quantum wave packet dynamics. The trajectory formulation is implemented in Jacobi coordinates for a nonrotating triatomic molecule. Wave packet reaction probabilities are computed for the O( 3P) + Ha → OH + H reaction using the approximate quantum potential. The latter is defined by the nonclassical component of the momentum operator expanded in terms of linear and exponential functions. Unlike earlier implementations with linear functions, the introduction of the exponential function provides an accurate description of asymptotic dynamics for this system and gives good agreement of approximate reaction probabilities with accurate quantum calculations.

Original languageEnglish
Pages (from-to)5530-5536
Number of pages7
JournalJournal of Physical Chemistry A
Volume110
Issue number16
DOIs
Publication statusPublished - Apr 27 2006

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Wave packets
Exponential functions
Trajectories
exponential functions
trajectories
wave packets
triatomic molecules
spherical coordinates
Mathematical operators
Momentum
momentum
formulations
operators
Molecules
propagation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quantum trajectory dynamics in arbitrary coordinates. / Rassolov, Vitaly A.; Garashchuk, Sophya; Schatz, George C.

In: Journal of Physical Chemistry A, Vol. 110, No. 16, 27.04.2006, p. 5530-5536.

Research output: Contribution to journalArticle

Rassolov, Vitaly A. ; Garashchuk, Sophya ; Schatz, George C. / Quantum trajectory dynamics in arbitrary coordinates. In: Journal of Physical Chemistry A. 2006 ; Vol. 110, No. 16. pp. 5530-5536.
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