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Ab-initio study of the energetics and thermodynamics of the reaction CH3H + O(3P) → CF3H … O → CF3 + OH

✍ Scribed by W.C. Kreye

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
497 KB
Volume
256
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab-initio computations at 298.15 K were made of the activation quantities AH*, AS*, and AG* and of the reaction quantities AH r and AS r for

is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had symmetries 3~ and 3A". The two rate constants included a semi-classical, quantum-mechanical-tunneling transmission coefficient. The ab-initio A H* and A H r values were in excellent agreement (+ 1 kcal/mol) with experiment; but the A S*, AG*, and AS' values yielded somewhat poorer agreement. Experimental and ab-initio structures were in excellent agreement.

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