Effect of a single solvent atom on bimolecular reactions: Collisions of O(3P) with hydrocarbon–argon clusters

1993 ◽  
Vol 98 (4) ◽  
pp. 2941-2946 ◽  
Author(s):  
Y. Hurwitz ◽  
Y. Rudich ◽  
R. Naaman ◽  
R. B. Gerber
Keyword(s):  
Bimolecular Reactions ◽  
Solvent Atom ◽  
Argon Clusters

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.

Soft X-ray emission from an anharmonic collisional nanoplasma by a laser–nanocluster interaction

2021 ◽  
Vol 87 (3) ◽  
Author(s):  
R. Nemati Siahmazgi ◽  
S. Jafari
Keyword(s):  
Electric Field ◽  
Laser Beam ◽  
Resonant Frequency ◽  
Restoring Force ◽  
Cluster Radius ◽  
X Ray ◽  
Nonlinear Restoring Force ◽  
Cluster Temperature ◽  
Argon Clusters ◽  
Helium Neon

The purpose of the present paper is to investigate the generation of soft X-ray emission from an anharmonic collisional nanoplasma by a laser–nanocluster interaction. The electric field of the laser beam interacts with the nanocluster and leads to ionization of the cluster atoms, which then produces a nanoplasma. Because of the nonlinear restoring force in an anharmonic nanoplasma, the fluctuations and heating rate of, as well as the power radiated by, the electrons in the nanocluster plasma will be notably different from those arising from a linear restoring force. By comparing the nonlinear restoring force state (which arises from an anharmonic cluster) with that of the linear restoring force (in harmonic clusters), the cluster temperature specifically changes at the resonant frequency relative to the linear restoring force, while the variation of the anharmonic cluster radius is almost identical to that of the harmonic cluster radius. In addition, it is revealed that a sharp peak of X-ray emission arises after some picoseconds in deuterium, helium, neon and argon clusters.

Brownian dynamics simulation of diffusion‐influenced bimolecular reactions

1984 ◽  
Vol 80 (4) ◽  
pp. 1517-1524 ◽  
Author(s):  
Scott H. Northrup ◽  
Stuart A. Allison ◽  
J. Andrew McCammon
Keyword(s):  
Brownian Dynamics ◽  
Dynamics Simulation ◽  
Brownian Dynamics Simulation ◽  
Bimolecular Reactions

Spectroscopy of calcium deposited on large argon clusters

2002 ◽  
Vol 21 (2) ◽  
pp. 153-161 ◽  
Author(s):  
M.A. Gaveau ◽  
M. Briant ◽  
P.R. Fournier ◽  
J.M. Mestdagh ◽  
J.P. Visticot ◽  
...  
Keyword(s):  
Argon Clusters
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