Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited states of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene
Date
2003
Authors
Fischer, Gad
Ross, I
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract
The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies for the lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH, HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictions for the so far unanalyzed first singlet transition of NCCCCN.
Description
Keywords
Keywords: Cyanoacetylene; Cyanodiacetylene; Cyanogen; Diacetylene; Dicyanoacetylene; Excitation energy; Triacetylene; Calculations; Electron absorption; Ground state; Molecular orientation; Molecular vibrations; Organic compounds; Electron transitions
Citation
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Source
Journal of Physical Chemistry A
Type
Journal article