Cyanovinylidene: An observable unsaturated carbene and a possible interstellar molecule

Journal Article · Thu Oct 14 04:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100143a026· OSTI ID:5424150

Hu, C H; Schaefer, III, H F ^[1]

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1. Univ. of Georgia, Athens, GA (United States)

Ab initio quantum mechanical methods, including the self-consistent field (SCF), single and double excitation configuration interaction (CISD), the single and double excitation coupled cluster (CCSD), and the single, double, and perturbative triple excitation coupled cluster [CCSD(T)] have been applied to study the ground-state cyanovinylidene-cyanoacetyleneisomerization reaction. The classical barrier for the isomerization from cyanovinylidene to cyanoacetylene is found to be 4.3 kcal/mol and is 2.2 kcal/mol when the zero-point vibrational energy corrections are included. Cyanovinylidene is predicted to lie 47 kcal/mol higher in energy than cyanoacetylene. Some comparisons of cyanovinylidene with vinylidene and fluorovinylidene are presented and suggest that cyanovinylidene is a genuine minimum on the potential energy hypersurface. Thus, the probability of observing cyanovinylidene spectroscopically is substantial, particularly via negative ion photodetachment spectroscopy. Two low-lying triplet states [tilde a][sup 3]A[prime] and [tilde b][sup 3]A[double prime] of cyanovinylidene have also been studied. 27 refs., 1 fig., 9 tabs.

• DOE Contract Number: FG09-87ER13811
• OSTI ID: 5424150
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:41; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
661100 -- Classical & Quantum Mechanics-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CARBENES
CHEMICAL REACTIONS
DATA
ENERGY LEVELS
EXCITED STATES
GROUND STATES
INFORMATION
INTERSTELLAR SPACE
ISOMERIZATION
MECHANICS
NUMERICAL DATA
QUANTUM MECHANICS
RADICALS
SELF-CONSISTENT FIELD
SPACE
SPECTROSCOPY
THEORETICAL DATA
VIBRATIONAL STATES