Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
Quantum dynamics of complex-forming bimolecular reactions
H Guo - International Reviews in Physical Chemistry, 2012 - Taylor & Francis
Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …
potential wells. The characteristics of such complex-forming reactions differ drastically from …
[图书][B] Conical intersections: electronic structure, dynamics & spectroscopy
It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
A rigorous test of the statistical model for atom–diatom insertion reactions
EJ Rackham, T Gonzalez-Lezana… - The Journal of chemical …, 2003 - pubs.aip.org
The statistical model of atom–diatom insertion reactions is combined with coupled-channel
capture theory and used to calculate differential cross sections for the reactions of C (1 D), N …
capture theory and used to calculate differential cross sections for the reactions of C (1 D), N …
[图书][B] Neural networks in chemical reaction dynamics
L Raff - 2012 - books.google.com
This monograph presents recent advances in neural network (NN) approaches and
applications to chemical reaction dynamics. Topics covered include:(i) the development of …
applications to chemical reaction dynamics. Topics covered include:(i) the development of …
A nested molecule-independent neural network approach for high-quality potential fits
It is shown that neural networks (NNs) are efficient and effective tools for fitting potential
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
Kinetics and Dynamics of the Reaction <?format ?>at Very Low Temperatures and Collision Energies
C Berteloite, M Lara, A Bergeat, SD Le Picard… - Physical Review Letters, 2010 - APS
We report combined studies on the prototypical S (D 2 1)+ H 2 insertion reaction. Kinetics
and crossed-beam experiments are performed in experimental conditions approaching the …
and crossed-beam experiments are performed in experimental conditions approaching the …
Statistical quantum studies on insertion atom–diatom reactions
T González-Lezana - International Reviews in Physical Chemistry, 2007 - Taylor & Francis
The study of insertion atom–diatom reactions is usually complicated by the existence of
deep potential wells between reactants and products. The large number of bound and …
deep potential wells between reactants and products. The large number of bound and …
Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions
N Balucani, G Capozza, F Leonori… - … Reviews in Physical …, 2006 - Taylor & Francis
In our laboratory a recent series of experiments by means of the crossed molecular beam
(CMB) scattering technique with mass-spectrometric detection and time-of-flight analysis has …
(CMB) scattering technique with mass-spectrometric detection and time-of-flight analysis has …
Importance of Intersystem Crossing in the S(3P, 1D) + H2 → SH + H Reaction
A “mixed” representation approach in conjunction with a trajectory surface-hopping method
is used to study intersystem crossing effects in the S+ H2 reaction. These calculations are …
is used to study intersystem crossing effects in the S+ H2 reaction. These calculations are …