Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
State-to-State Dynamics in Mode-Selective Polyatomic Reactions
Chemical reactions are intrinsically quantum mechanical transformations of reactants to
products. Recent experimental and theoretical advances have enabled the exploration of …
products. Recent experimental and theoretical advances have enabled the exploration of …
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 …
Full-dimensional quantum dynamics calculations for H+ CHD3→ H2+ CD3: The effect of multiple vibrational excitations
Initial state-selected reaction probabilities for the H+ CHD 3→ H 2+ CD 3 reaction starting
from various different ro-vibrational states of CHD 3 are studied by accurate full-dimensional …
from various different ro-vibrational states of CHD 3 are studied by accurate full-dimensional …
State‐to‐state quantum reactive scattering in four‐atom systems
B Zhao, H Guo - Wiley Interdisciplinary Reviews: Computational …, 2017 - Wiley Online Library
The recent advances in quantum mechanical studies of four‐atom reactions at the state‐to‐
state level are reviewed. With six internal degrees of freedom, such reactions offer richer …
state level are reviewed. With six internal degrees of freedom, such reactions offer richer …
Natural reaction channels in H+ CHD 3→ H 2+ CD 3
R Ellerbrock, U Mantheuwe - Faraday Discussions, 2018 - pubs.rsc.org
Natural reaction channels are defined by the singular value decomposition of the S-matrix
and can be interpreted as pathways through the transition state of the reaction. Here, the …
and can be interpreted as pathways through the transition state of the reaction. Here, the …
H+ CH4→ H2+ CH3 initial state-selected reaction probabilities on different potential energy surfaces
Initial state-selected reaction probabilities for the H+ CH 4→ H 2+ CH 3 reaction on a
recently developed potential energy surface which employs neutral network fitting based on …
recently developed potential energy surface which employs neutral network fitting based on …
[HTML][HTML] A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions
A new algorithm is proposed to compute quantum mechanically state-to-state differential
cross sections for reactions involving four atoms in full dimensionality. This algorithm, which …
cross sections for reactions involving four atoms in full dimensionality. This algorithm, which …
[HTML][HTML] State-to-state differential cross sections for D2+ OH→ D+ DOH reaction: Influence of vibrational excitation of OH reactant
State-to-state differential cross sections (DCSs) are computed quantum mechanically in full
dimensionality for the title reaction using a reactant-product decoupling scheme. The DCSs …
dimensionality for the title reaction using a reactant-product decoupling scheme. The DCSs …
Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering
In this work, we present the efficient combination of Smolyak representations with time
independent quantum mechanical approach using absorbing boundary conditions for the …
independent quantum mechanical approach using absorbing boundary conditions for the …