Quantum trajectory dynamics in arbitrary coordinates

The Journal of Physical Chemistry. a
Vitaly A RassolovG C Schatz

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) + H2 --> 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.

References

Dec 12, 2001·Physical Review Letters·A Donoso, C C Martens
Jul 23, 2004·The Journal of Chemical Physics·Vitaly A Rassolov, Sophya Garashchuk
Jul 23, 2004·The Journal of Chemical Physics·Sophya Garashchuk, Vitaly A Rassolov
Aug 31, 2004·The Journal of Chemical Physics·Satyavani VemparalaPriya Vashishta
Nov 6, 2004·The Journal of Chemical Physics·Sophya Garashchuk, Vitaly A Rassolov
Nov 13, 2004·The Journal of Chemical Physics·Dmytro Babyuk, Robert E Wyatt
Dec 27, 2005·The Journal of Chemical Physics·Sophya GarashchukGeorge C Schatz

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Citations

Feb 15, 2013·The Journal of Chemical Physics·Sophya GarashchukJames Mazzuca
Sep 1, 2006·The Journal of Chemical Physics·Dmytro Babyuk, Robert E Wyatt
Jul 27, 2011·The Journal of Chemical Physics·Sophya GarashchukTijo Vazhappilly
Oct 13, 2006·The Journal of Chemical Physics·Wenfang Hu, George C Schatz
Nov 18, 2015·Journal of Chemical Theory and Computation·Bing GuSophya Garashchuk
Dec 22, 2014·The Journal of Chemical Physics·Sophya GarashchukVitaly A Rassolov
Jun 16, 2006·The Journal of Chemical Physics·Dmytro Babyuk, Robert E Wyatt
Jul 11, 2006·The Journal of Chemical Physics·Sophya GarashchukGeorge C Schatz
Mar 18, 2009·The Journal of Physical Chemistry. a·Sophya Garashchuk
Dec 20, 2008·The Journal of Physical Chemistry. a·Lucas R Pettey, Robert E Wyatt
May 21, 2021·The Journal of Physical Chemistry. a·Vitaly Rassolov, Sophya Garashchuk
Dec 10, 2013·Journal of Chemical Theory and Computation·Sophya GarashchukBobby G Sumpter
May 28, 2019·Journal of Chemical Theory and Computation·Sophya Garashchuk, Vitaly Rassolov
Aug 7, 2007·The Journal of Physical Chemistry. a·Sophya Garashchuk, Vitaly Rassolov

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