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Cartesian coupled coherent states simulations: Ne_{ n }Br_{2} dissociation as a test case

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10.1063/1.3532407

### Abstract

In this article, we describe coupled coherent states (CCS) simulations of vibrational predissociation of weakly bounded complexes. The CCS method is implemented in the Cartesian frame in a manner that is similar to classical molecular dynamics. The calculated lifetimes of the vibrationally excited Ne-Br_{2}(ν) complexes agree with experiment and previous calculations. Although the CCS method is, in principle, a fully quantum approach, in practice it typically becomes a semiclassical technique at long times. This is especially true following dissociation events. Consequently, it is very difficult to converge the quantum calculations of the final Br_{2} vibrational distributions after predissociation and of the autocorrelation functions. However, the main advantage of the method is that it can be applied with relative ease to determine the lifetimes of larger complexes and, in order to demonstrate this, preliminary results for tetra- and penta-atomic clusters are reported.

© 2011 American Institute of Physics

Received 01 October 2010
Accepted 07 December 2010
Published online 02 February 2011

Acknowledgments: S.K.R. would like to thank the EPSRC for funding through grant number EP/E009824/1. J.R.S. and D.S. would also like to thank the Royal Society for an International Joint Project grant that supported mutual visits. Many of the calculations presented here were performed using the UK National Grid Service (NGS).

Article outline:

I. INTRODUCTION

II. METHOD

III. POTENTIAL ENERGY SURFACE

A. Kinetic energy

IV. WAVE FUNCTION SAMPLING

V. RESULTS

A. Wave function averaging

B. Wave function projection

C. Complex dissociation

1. Classical, semiclassical, and quantum simulations

D. Final Br_{2}vibrational state

E. Basis function coupling

VI. TETRA- AND PENTA-ATOMIC CLUSTERS

VII. DISCUSSION

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2011-02-02

2014-04-18

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