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题名: Cyanovinylidene: An Observable Unsaturated Carbene and a Possible Interstellar Molecule
作者: Hu, Ching-Han;Schaefer, H. F.
贡献者: 化學系
日期: 1993-10
上传时间: 2012-05-03T06:15:47Z
出版者: American Chemical Society
摘要: 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.
關聯: J. Phys. Chem., 97(41): 10681-10686
显示于类别:[化學系] 期刊論文

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