๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Criterion of minimum state density in the transition state theory of bimolecular reactions

โœ Scribed by Garrett, Bruce C.; Truhlar, Donald G.

Book ID
120211686
Publisher
American Institute of Physics
Year
1979
Tongue
English
Weight
746 KB
Volume
70
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Predicting the preexponential temperatur
Predicting the preexponential temperature dependence of bimolecular metathesis reaction rate coefficients using transition state theory
โœ N. Cohen ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 681 KB

The thermochemical kinetics formulation of conventional transition state theory for bimolecular reactions allows for a separate contribution from each degree of freedom (translation, rotation, vibration, etc.) in the activated complex to the entropy and heat capacity of activation, and thus to the p

Evaluation of transition state propertie
Evaluation of transition state properties by density functional theory
โœ Joseph L. Durant ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 468 KB

We have evaluated the performance of five popular DFT functionals, BH&HLYP, B3PW91, B3P86, B3LYP and BLYP, in characterizing a set of seven 'well known' transition states. We found BH & HLYP performs best in calculating classical barrier heights, with the other functionals systematically underpredic