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Accurate ab Initio Calculations on the Rate Constants of the Direct Hydrogen Abstraction Reaction C 2 H + H 2 → C 2 H 2 + H

✍ Scribed by Zhang, Xiang; Ding, Yi-hong; Li, Ze-sheng; Huang, Xu-ri; Sun, Chia-chung


Book ID
127157467
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
130 KB
Volume
104
Category
Article
ISSN
1089-5639

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Ab initio calculations of the equilibriu
✍ Petr Čársky; Rudolf Zahradník; Ivan Kozák 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 354 KB

results of zb initio &culations for the two title reactions me reported. Temperature dependenrrs of cqniti& rium constants were obtained by a standard statistical-thermodynamic treatment for which all necessary molecular tortstants were generated by the ab initio SCF calculations of double zeta qual