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Interpolation of diabatic potential-energy surfaces: Quantum dynamics on *ab initio* surfaces

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10.1063/1.2047569

### Abstract

A method for constructing diabatic potential-energy matrices from *ab initio* quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts for the presence of the nonremovable derivative coupling. The accuracy of quantum dynamics on this type of diabatic potential is tested by comparison with an analytic model and for an *ab initio* description of the two lowest-energy states of .

© 2005 American Institute of Physics

Received 16 June 2005
Accepted 09 August 2005
Published online 04 October 2005

Acknowledgments: The authors wish to acknowledge the support of the Australian Research Council and the Australian Partnership for Advanced Computing. One of the authors (C.R.E.) acknowledges the support of an Australian Postgraduate Award. Another author (D.R.Y.) acknowledges the support of NSF Grant No. CHE 0206834.

Article outline:

I. INTRODUCTION

II. THEORY AND METHODS

A. Background theory

B. Modified Shephard interpolation

C. Assignment of the ADT angle

D. Quantum scattering

III. ANALYTIC POTENTIAL-ENERGYSURFACE

A. Results and discussion

IV. *AB INITIO*POTENTIAL-ENERGYSURFACES

A. Results for interpolation

B. The effect of nonremovable coupling on interpolation

C. Modification of the weight function

D. Results for smoothed interpolation

V. CONCLUDING REMARKS

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2005-10-04

2014-04-20

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