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

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.