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Nuclear dynamics for a three-state Jahn–Teller model system

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10.1063/1.3677273

### Abstract

We report wavepacket dynamics on a model system with a three-state conical intersection. Quantum wavepacket dynamics using the multiconfigurational time-dependent Hartree method have been carried out for the *T* ⊗ (*e* + *t* _{2}) Jahn–Teller problem, using a Jahn–Teller vibronic model Hamiltonian. The effects of the magnitude of the coupling parameters and of the initial position of the wavepacket on the dynamics around the three-state conical intersection have been considered. It was found that the effect of the coupling strength is not dramatic for the population transfer in most cases, but the details of the dynamics and the involvement of the different modes are affected by it.

© 2012 American Institute of Physics

Received 30 October 2011
Accepted 27 December 2011
Published online 18 January 2012

Acknowledgments: We gratefully acknowledge support from the National Science Foundation under Grant No. CHE-0911474.

Article outline:

I. INTRODUCTION

II. THEORY

A. Nuclear dynamics

B. Vibronic Hamiltonian

III. STATIC PROPERTIES AND INITIAL CONDITIONS

A. Model Hamiltonian parameters

B. Initial conditions

IV. APPLICATION – NUCLEAR DYNAMICS

A. Dynamics of scenario “zero3”

1. Dynamics as a function of *F* _{ e }

2. Dynamics as a function of

B. Dynamics of scenario “eb1”

1. Dynamics as a function of *F* _{ e }

C. Dynamics of scenario “eb2”

1. Dynamics as a function of *F* _{ e }

D. Dynamics of scenario “eb3”

1. Dynamics as a function of *F* _{ e }

V. CONCLUSIONS AND OUTLOOK

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2012-01-18

2014-04-19

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