State-Resolved Reactivity of CH4(2ν3) on Pt(111) and Ni(111):  Effects of Barrier Height and Transition State Location†

2007 ◽  
Vol 111 (49) ◽  
pp. 12679-12683 ◽  
Author(s):  
R. Bisson ◽  
M. Sacchi ◽  
T. T. Dang ◽  
B. Yoder ◽  
P. Maroni ◽  
...  
Keyword(s):  
Transition State ◽  
Barrier Height

Allowed and Forbidden Reaction Paths for the H2 + D2 Exchange Reaction

1975 ◽  
Vol 53 (4) ◽  
pp. 549-555 ◽  
Author(s):  
James S. Wright
Keyword(s):  
Transition Metal ◽  
Transition State ◽  
Exchange Reaction ◽  
Barrier Height ◽  
Dissociation Energy ◽  
Basis Set ◽  
Reaction Paths ◽  
Double Zeta ◽  
Double Zeta Basis

Symmetry arguments and abinitio s.c.f. calculations (double-zeta basis set) are used to show that the exchange reaction H2+ D2 → 2HD could proceed in a concerted fashion through a six-center transition state. The computed barrier height of 90 kcal/mol for this process lies below the experimental dissociation energy of H2 (but above the computed dissociation energy) and also below the energy required for exchange through a four-center transition state. Either the termolecular(2 + 2 + 2 ) or bimolecular(4 + 2 ) cycloadditions are thermally allowed. The presence of a transition metal would allow the reaction to proceed through a four-center geometry, leading to the formation of a possibly stable metal-H4 complex.

Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl

1989 ◽  
Vol 90 (12) ◽  
pp. 7137-7142 ◽  
Author(s):  
Thanh N. Truong ◽  
Donald G. Truhlar ◽  
Kim K. Baldridge ◽  
Mark S. Gordon ◽  
Rozeanne Steckler
Keyword(s):  
Transition State ◽  
Barrier Height ◽  
Vibrational Frequencies ◽  
State Structure ◽  
Transition State Structure
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