Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

The Journal of Chemical Physics
Andrey K BelyaevGiulio Trigila

Abstract

The Landau-Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected for the nuclear dynamics: Ultrafast Jahn-Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experim...Continue Reading

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Jun 16, 2014·The Journal of Chemical Physics·Andrey K BelyaevGiulio Trigila

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Citations

Sep 24, 2015·The Journal of Chemical Physics·Alexey D Kondorskiy, Shinkoh Nanbu
Jun 17, 2016·The Journal of Chemical Physics·V BetzU Manthe
Jul 13, 2016·Physical Chemistry Chemical Physics : PCCP·Jan Chalabala, Petr Slavíček
Sep 28, 2018·Faraday Discussions·Jiří SuchanPetr Slavíček
Feb 13, 2018·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Stavros C Farantos
Aug 15, 2019·Journal of Computational Chemistry·Burkhard SchmidtLeonardo Cancissu Araujo
May 27, 2020·Physical Chemistry Chemical Physics : PCCP·Xiang HuangWolfgang Domcke
Apr 22, 2019·The Journal of Chemical Physics·Weiwei XieWolfgang Domcke
Apr 4, 2020·The Journal of Physical Chemistry. a·Ting GengRichard D Thomas
Oct 27, 2020·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Alexandre ZanchetMaría Pilar de Lara-Castells
Jul 21, 2020·Journal of Chemical Theory and Computation·Jiří SuchanPetr Slavíček
Sep 11, 2021·Journal of Chemical Theory and Computation·Carlotta Pieroni, Federica Agostini

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