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Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the [F.sup.-]-C[H.sub.4] anion complex

Authors :
Czako, Gabor
Braams, Bastiaan J.
Bowman, Joel M.
Source :
Journal of Physical Chemistry A. August 14, 2008, Vol. 112 Issue 32, 7466-7472
Publication Year :
2008

Abstract

The vibrational configuration interaction (VCI) methods as implemented in multimode was used to study the equilibrium structure, vibrational spectroscopy and the dissociation energy of the [F.sup.-]-C[H.sub.4] anion complex. The results obtained for potential energy surface (PES) and dipole moment surface (DMS) variational vibrational calculations could be used to obtain converged vibrational energy levels and intensities for future systems.

Details

Language :
English
ISSN :
10895639
Volume :
112
Issue :
32
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.185266350