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 …
Classical dynamics of chemical reactions in a quantum spirit
L Bonnet - International Reviews in Physical Chemistry, 2013 - Taylor & Francis
Molecular beam experiments provide fascinating data on how atoms move in the course of
chemical reactions. In order to theoretically reproduce these data at relatively low …
chemical reactions. In order to theoretically reproduce these data at relatively low …
Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
FDN-learning: Urban PM2. 5-concentration spatial correlation prediction model based on fusion deep neural network
The problem of increasing air pollution poses a challenge to smart city development, as
spatial air pollution correlation exists among adjacent cities. However, it is difficult to predict …
spatial air pollution correlation exists among adjacent cities. However, it is difficult to predict …
The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes
In recent years, many chemical reactions have been studied by means of the quasiclassical
trajectory (QCT) method within the Gaussian binning (GB) procedure. The latter consists of …
trajectory (QCT) method within the Gaussian binning (GB) procedure. The latter consists of …
The method of Gaussian weighted trajectories. III. An adiabaticity correction proposal
L Bonnet - The Journal of chemical physics, 2008 - pubs.aip.org
The addition of an adiabaticity correction (AC) to the Gaussian weighted trajectory (GWT)
method and its normalized version (GWT-N) is suggested. This correction simply consists in …
method and its normalized version (GWT-N) is suggested. This correction simply consists in …
A global potential energy surface for H2S+(X 4A′′) and quasi-classical trajectory study of the S+(4S) + H2(X1Σ+g) reaction
YZ Song, Y Zhang, SB Gao, QT Meng, CK Wang… - Molecular …, 2018 - Taylor & Francis
ABSTRACT A novel global potential energy surface for H2S+ (X 4 A ″) based on accurate
ab initio calculations is presented. Energies are calculated at the multi-reference …
ab initio calculations is presented. Energies are calculated at the multi-reference …
State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions
Using quasi-classical trajectory calculations on a recently developed full-dimensional
potential energy surface, the effects of ethane reactant vibrational excitation, ν 5= 1, on the …
potential energy surface, the effects of ethane reactant vibrational excitation, ν 5= 1, on the …
Vibrational predissociation of van der Waals complexes: Quasi-classical results with Gaussian-weighted trajectories
ML González-Martínez, W Arbelo-González… - Chemical Physics …, 2008 - Elsevier
A detailed application of the Gaussian-weighted trajectory method to the photodissociation
of the Rg⋯ Br2 (Rg= He, Ne, Ar) van der Waals triatomics is presented. In agreement with …
of the Rg⋯ Br2 (Rg= He, Ne, Ar) van der Waals triatomics is presented. In agreement with …
Phase-index problem in the semiclassical description of molecular collisions
Semiclassical approaches of molecular collisions as proposed by Miller and Marcus involve
phase indices, related to focal and turning points along trajectories contributing to S matrix …
phase indices, related to focal and turning points along trajectories contributing to S matrix …