Investigation of the transition state region of neutral bimolecular reactions by negative ion photodetachment

1988 ◽  
Author(s):  
T. Kitsopoulos ◽  
R. B. Metz ◽  
A. Weaver ◽  
D. M. Neumark
Keyword(s):  
Transition State ◽  
Negative Ion ◽  
Bimolecular Reactions ◽  
State Region

Dissociation dynamics of CH3SH at 222, 248, and 193 nm: An analog for probing nonadiabaticity in the transition state region of bimolecular reactions

1993 ◽  
Vol 98 (4) ◽  
pp. 2882-2890 ◽  
Author(s):  
E. Jensen ◽  
J. S. Keller ◽  
G. C. G. Waschewsky ◽  
J. E. Stevens ◽  
R. L. Graham ◽  
...  
Keyword(s):  
Transition State ◽  
Bimolecular Reactions ◽  
Dissociation Dynamics ◽  
State Region ◽  
193 Nm

Bimolecular Reactions, Transition-State Theory

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Transition State ◽  
Saddle Point ◽  
Transition State Theory ◽  
Classical Mechanics ◽  
Small Degree ◽  
State Theory ◽  
Reaction Coordinate ◽  
Partition Functions ◽  
Bimolecular Reactions ◽  
Activated Complex

This chapter discusses an approximate approach—transition-state theory—to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode coordinate analysis of the activated complex, that is, the supermolecule on the saddle-point of the potential energy surface. Motion along this coordinate is treated by classical mechanics and recrossings of the saddle point from the product to the reactant side are neglected, leading to the result of conventional transition-state theory expressed in terms of relevant partition functions. Various alternative derivations are presented. Corrections that incorporate quantum mechanical tunnelling along the reaction coordinate are described. Tunnelling through an Eckart barrier is discussed and the approximate Wigner tunnelling correction factor is derived in the limit of a small degree of tunnelling. It concludes with applications of transition-state theory to, for example, the F + H2 reaction, and comparisons with results based on quasi-classical mechanics as well as exact quantum mechanics.

scholarly journals Fullerene Negative Ions: Formation and Catalysis

2020 ◽  
Author(s):  
Zineb Felfli ◽  
Kelvin Suggs ◽  
Nantambu Nicholas ◽  
Alfred Z. Msezane
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Water Oxidation ◽  
Regge Pole ◽  
Negative Ions ◽  
Negative Ion ◽  
Total Cross Sections ◽  
Hydrogen Bond Strength ◽  
Low Energy Electron ◽  
Fundamental Mechanism

We first explore negative-ion formation in fullerenes C44, C60, C70, C98, C112, C120, C132 and C136 through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Water oxidation to peroxide and water synthesis from H2 and O2 are then investigated using the anionic catalysts C44ˉ to C136ˉ. The fundamental mechanism underlying negative-ion catalysis involves hydrogen bond strength-weakening in the transition state. DFT transition state calculations found C60ˉ numerically stable for both water and peroxide synthesis, C100ˉ increases the energy barrier the most and C136ˉ the most effective catalyst in both water synthesis and oxidation to H2O2.

Picturing the Transition-State Region and Understanding Vibrational Enhancement for the Cl + CH4→ HCl + CH3Reaction

1996 ◽  
Vol 100 (19) ◽  
pp. 7938-7947 ◽  
Author(s):  
William R. Simpson ◽  
T. Peter Rakitzis ◽  
S. Alex Kandel ◽  
Topaz Lev-On ◽  
Richard N. Zare
Keyword(s):  
Transition State ◽  
State Region ◽  
Vibrational Enhancement

Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−

1988 ◽  
Vol 88 (2) ◽  
pp. 1463-1465 ◽  
Author(s):  
R. B. Metz ◽  
T. Kitsopoulos ◽  
A. Weaver ◽  
D. M. Neumark
Keyword(s):  
Transition State ◽  
Photoelectron Spectroscopy ◽  
State Region
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