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A force field study of the chemical reaction between ethylene and cis-N2H2

✍ Scribed by Even Flood; P.N. Skancke


Book ID
107731814
Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
274 KB
Volume
54
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


A theoretical study of the chemical reac
✍ P.N. Skancke πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 575 KB

The interaction between the molecules ethylene and cis-NzH2 has been studied using a double-zeta gaussian basis in a series of ab initio SCF calculations. The results obtained indicate that the synchronous hydrogen transfer reaction is a onestep reaction having an activation energy of around 60 kcal

Cumulative reaction probabilities for H+
✍ Michael J. Cohen; Nicholas C. Handy; Rigoberto Hernandez; William H. Miller πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 696 KB

In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory a

A full-CI study of the energetics of the
✍ Peter J. Knowles; Klaus Stark; Hans-Joachim Werner πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 536 KB

Benchmark full configuration interactlon calculations are reported for the barrier and exothermicity of the reaction FtH\*+HFt H. All nine valence electrons are correlated in a triple zetat polarization basis set. The FCI barrier height is very close to that obtained using large scale multireference