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

@article{Belyaev2014NonadiabaticND, title={Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations.}, author={Andrey K. Belyaev and Wolfgang Domcke and Caroline Lasser and Giulio Trigila}, journal={The Journal of chemical physics}, year={2014}, volume={142 10}, pages={ 104307 } }

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…

## 39 Citations

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Nonadiabatic dynamics simulations with the widely used Tully's fewest switches surface hopping (FSSH) algorithm and a Landau-Zener-type TSH (LZSH) algorithm have been performed for the internal conversion dynamics of pyrazine, finding that the electronic population dynamics obtained with the LZSH method is in excellent agreement with that obtained by the FSSH method using a local diabatization algorithm.

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- PhysicsJournal of chemical theory and computation
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This work explores the performance of the recently reformulated Landau-Zener surface hopping (LZSH) approach and extends it for the simultaneous treatment of internal conversion and intersystem crossing events and argues that the accuracy of photodynamical simulations is in practice dominated by the electronic structure theory and it is legitimate to use the simplest and the most efficient technique.

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- PhysicsThe Journal of chemical physics
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