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Please use this identifier to cite or link to this item:
http://ir.ncue.edu.tw/ir/handle/987654321/10033
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| 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
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| Issue Date: | 2012-05-03T06:15:47Z
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| 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: | [化學系] 期刊論文
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