The various isomers including stable structures, carbenes, and diradicals on the C,H, surface have been investigated. The two carbenes propenylidene and cyclopropylidene have been found to have singlet ground states. Vinylmethylene is predicted to have a triplet ground state with a planar diradical
Theoretical Study on Structures and Stabilities of [H 3 ,Si,C,N] Isomers
β Scribed by Wang, Qiang; Ding, Yi-hong; Sun, Chia-chung
- Book ID
- 121647694
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 723 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1089-5639
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## Abstract Theoretical investigations are performed for the first time on the simplest hydrogenated germanium cyanide [H,Ge,C,N], whose analogs [H,C~2~,N] and [H,Si,C,N] have been detected in space and laboratory, respectively. The detailed potential energy surfaces in both singlet and triplet sta
Six stable isomers and two transition structures were characterized on the C3H,0+' potential energy surface using the G2 procedure. Heat capacity corrections were made to allow the direct calculation of heats of formation at 1298 K. The most stable isomer is the methylketene radical cation (1, AH, 2