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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 1: A Special Issue in Honour of Professor Mark Child. Special Issue Editor: Jonathan Connor
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Original Articles

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3 to

Joel M. Bowman Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta GA 30322, USACorrespondence[email protected]
,
Xinchuan Huang Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta GA 30322, USA
,
Lawrence B. Harding Argonne National Laboratory, Argonne IL 60439, USA
&
Stuart Carter Department of Chemistry, University of Reading, Reading RG6 2AD, UK
Pages 33-45 | Received 11 Apr 2005, Accepted 16 May 2005, Published online: 21 Feb 2007
 
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Abstract

Extensions to the code MULTIMODE to obtain rovibrational wave functions and properties are described. An application of these new capabilities is made to a calculation of the Franck–Condon factors for photoionization of CF3 to CF. These calculations make use of a new, full-dimensional ab initio potential energy surface, which is also described here.

Acknowledgement

We would like to thank the US Office of Naval Research for continued support of this work under grant No. N00014-01-1-0235. SC acknowledges the award of an HPC-Europa grant to carry out part of this work at the CINECA Supercomputer Centre (Casalecchio di Reno, Italy). The work at Argonne was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. W-31-109-Eng-38.

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