National Changhua University of Education Institutional Repository : Item 987654321/10033

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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10033

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10033

Title:	Cyanovinylidene: An Observable Unsaturated Carbene and a Possible Interstellar Molecule
Authors:	Hu, Ching-Han;Schaefer, H. F.
Contributors:	化學系
Date:	1993-10
Issue Date:	2012-05-03T06:15:47Z
Publisher:	American Chemical Society
Abstract:	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 groundstate 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 H3A’ and G3A” of cyanovinylidene have also been studied.
Relation:	J. Phys. Chem., 97(41): 10681-10686
Appears in Collections:	[Department of Chemistry] Periodical Articles

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