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http://ir.ncue.edu.tw/ir/handle/987654321/10033
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題名: | Cyanovinylidene: An Observable Unsaturated Carbene and a Possible Interstellar Molecule |
作者: | Hu, Ching-Han;Schaefer, H. F. |
貢獻者: | 化學系 |
日期: | 1993-10
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上傳時間: | 2012-05-03T06:15:47Z
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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 |
顯示於類別: | [化學系] 期刊論文
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