Experimental and Theoretical Study of the C 2 H 3 ⇄ H + C 2 H 2 Reaction. Tunneling and the Shape of Falloff Curves
✍ Scribed by Knyazev, Vadim D.; Slagle, Irene R.
- Book ID
- 121335678
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 645 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
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📜 SIMILAR VOLUMES
Ab initio molecular orbltal calculations on the transitton states and barrter heights for the addition of atomtc hydrogen to sllaethylene are carried out. The activation energy for the addition to the silicon site is lower than that to the carbon site, wlnle the exothermicity 1s smaller.
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.
## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6‐311+G(d,p) and B3LYP/6‐311++G(2d,2p) levels. The single‐point energies were calculated using G3 and BMC‐CCSD methods based on B3LYP/6‐311++G(2
By combining photoionization and photodissociation measurements with ab initio Gaussian-Z (G2) calculations on the CZHSS and C2H$+ system, we have concluded that CHsCH2S is the dominant primary product formed in the 193 nm photodissociation of (CH,CH&S, while CH,CHSH+ is the product ion formed at th