An MRCI investigation of the electronically excited states of difluorocarbene and its monovalent ions

The MRCI/CBS computational protocol was employed to describe the low-lying electronic states of CF 2 in excellent agreement with experiment. Also of interest for modeling the fluorocarbon plasmas are the difluorocarbene ions, and the geometries, adiabatic excitation energies and orbital characterist...

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Bibliographic Details
Published in:Molecular physics 2008-07, Vol.106 (14), p.1761-1765
Main Authors: Czernek, Jiří, Živný, Oldřich
Format: Article
Language:English
Subjects:
ab initio
carbenes
CBS
excited states
MRCI
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Summary:The MRCI/CBS computational protocol was employed to describe the low-lying electronic states of CF 2 in excellent agreement with experiment. Also of interest for modeling the fluorocarbon plasmas are the difluorocarbene ions, and the geometries, adiabatic excitation energies and orbital characteristics of their electronically excited states were established. Most of the transitions leading to the excited states were found to be monoelectronic and, for the dipole-allowed ones, the oscillator strengths and radiative lifetimes were predicted to aid in the spectroscopic studies.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268970802275603