Towards a converged barrier height for the entrance channel transition state of the N(2D)+CH4 reaction and its implication for the chemistry in Titan’s atmosphere

2011 ◽  
Vol 515 (1-3) ◽  
pp. 13-18 ◽  
Author(s):  
Chanda-Malis Ouk ◽  
Natalia Zvereva-Loëte ◽  
Béatrice Bussery-Honvault
Keyword(s):  
Transition State ◽  
Barrier Height ◽  
Entrance Channel ◽  
Channel Transition

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.

scholarly journals Neutron excess dependence of fusion barrier parameters

2019 ◽  
Vol 11 ◽  
Author(s):  
N. G. Nicolis
Keyword(s):  
Barrier Height ◽  
Potential Application ◽  
Heavy Ion ◽  
Degree Of Freedom ◽  
Entrance Channel ◽  
Neutron Excess ◽  
Fusion Barrier ◽  
Mass Asymmetry ◽  
Heavy Ion Fusion

The neutron excess dependence of heavy ion fusion barrier parameters is investigated, guided by predictions of different heavy ion potentials. We develop parametrizations for the fusion barrier height and radius which explicitly involve the entrance channel mass asymmetry and neutron excess of the projectile and target. The developed expressions reproduce theoretical barrier parameters within 0.2%, which represents a big improvement over previous parametrizations. Furthermore, they provide a means to assess the importance of the neutron excess degree of freedom implied by each potential. Application of these expressions to systematics of experimental barrier parameters will be discussed.

DIRECT DYNAMICS INVESTIGATION ON MECHANISM OF REACTION BETWEEN TRICHLORIDE AND H RADICAL

2006 ◽  
Vol 05 (01) ◽  
pp. 51-57 ◽  
Author(s):  
YAN QI ◽  
XIAO-FANG CHEN ◽  
KE-LI HAN
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
The Other ◽  
Dynamics Simulation ◽  
Direct Dynamics ◽  
Mechanism Of Reaction ◽  
Channel Transition ◽  
Cl Atom

Direct dynamics within the framework of DFT has been used to study the reaction between Boron trichloride and H radical. Two sets of trajectories amounting to a total of 40 were simulated for different collision sites and initial velocities. Two reactive channels have been found. One is a Cl atom abstraction channel and the other is a Cl atom elimination channel. The detailed mechanisms of both reactive channels were depicted by sampling trajectories. For the first channel, the reaction mechanism proposed by ab initio calculations was represented. For the second channel, transition state was mapped out after the dynamics simulation.

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
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