Generalized trajectory surface hopping method based on the Zhu-Nakamura theory

The Journal of Chemical Physics
Ponmile OloyedeHiroki Nakamura

Abstract

We present a generalized formulation of the trajectory surface hopping method applicable to a general multidimensional system. The method is based on the Zhu-Nakamura theory of a nonadiabatic transition and therefore includes the treatment of classically forbidden hops. The method uses a generalized recipe for the conservation of angular momentum after forbidden hops and an approximation for determining a nonadiabatic transition direction which is crucial when the coupling vector is unavailable. This method also eliminates the need for a rigorous location of the seam surface, thereby ensuring its applicability to a wide class of chemical systems. In a test calculation, we implement the method for the DH(2) (+) system, and it shows a remarkable agreement with the previous results of C. Zhu, H. Kamisaka, and H. Nakamura, [J. Chem. Phys. 116, 3234 (2002)]. We then apply it to a diatomic-in-molecule model system with a conical intersection, and the results compare well with exact quantum calculations. The successful application to the conical intersection system confirms the possibility of directly extending the present method to an arbitrary potential of general topology.

References

Mar 12, 2004·Annual Review of Physical Chemistry·E E Nikitin

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Citations

Jul 19, 2012·Physical Chemistry Chemical Physics : PCCP·Tatsuhiro MurakamiShinkoh Nanbu
Apr 25, 2008·The Journal of Chemical Physics·Takehiro Yonehara, Kazuo Takatsuka
Dec 5, 2012·The Journal of Chemical Physics·Ai-Hua GaoKe-Li Han
Oct 10, 2015·The Journal of Chemical Physics·Amber Jain, Joseph E Subotnik
Oct 10, 2015·The Journal of Chemical Physics·Amber JainJoseph E Subotnik
Sep 24, 2015·The Journal of Chemical Physics·Alexey D Kondorskiy, Shinkoh Nanbu
Dec 9, 2014·Frontiers in Chemistry·João Pedro MalhadoJames T Hynes
Feb 24, 2015·The Journal of Chemical Physics·Mikiya Fujii, Koichi Yamashita
Dec 22, 2014·The Journal of Chemical Physics·Li ZhaoKe-Li Han
Sep 3, 2016·The Journal of Physical Chemistry. a·Li ZhaoPanwang Zhou
Feb 19, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ling YueChaoyuan Zhu
Apr 14, 2016·Physical Chemistry Chemical Physics : PCCP·Hiroki NakamuraAyumi Ohta
Nov 20, 2018·Wiley Interdisciplinary Reviews. Computational Molecular Science·Sebastian MaiLeticia González
Dec 21, 2019·Chemical Science·Julia WestermayrPhilipp Marquetand
Sep 3, 2009·The Journal of Physical Chemistry. a·Bin Li, Ke-Li Han
Mar 21, 2009·The Journal of Physical Chemistry. a·Toshimasa IshidaHiroki Nakamura
May 11, 2010·Journal of Chemical Theory and Computation·Satoshi MaedaKeiji Morokuma
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
Apr 21, 2020·The Journal of Physical Chemistry Letters·Julia WestermayrPhilipp Marquetand
Dec 22, 2017·The Journal of Physical Chemistry. a·Amber Jain, Joseph E Subotnik
Sep 22, 2006·The Journal of Physical Chemistry. a·Hiroki Nakamura

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