Ar+ ArH+ Reactive Collisions of Astrophysical Interest: The Case of 36Ar
The reactive collision between 36Ar and the 36ArH+ species has been investigated by
means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical …
means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical …
Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system
A machine-learned model for predicting product state distributions from specific initial states
(state-to-distribution or STD) for reactive atom–diatom collisions is presented and …
(state-to-distribution or STD) for reactive atom–diatom collisions is presented and …
The C (3 P)+ O 2 (3 Σ g−)→ CO 2↔ CO (1 Σ+)+ O (1 D)/O (3 P) reaction: thermal and vibrational relaxation rates from 15 K to 20000 K
Thermal rates for the C (3P)+ O2 (3Σg−)↔ CO (1Σ+)+ O (1D)/O (3P) reaction are
investigated over a wide temperature range based on quasi classical trajectory (QCT) …
investigated over a wide temperature range based on quasi classical trajectory (QCT) …
Dynamics on multiple potential energy surfaces: quantitative studies of elementary processes relevant to hypersonics
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for
application in hypersonic model calculations is discussed. For this, potential energy surfaces …
application in hypersonic model calculations is discussed. For this, potential energy surfaces …
Quantum and quasi-classical dynamics of the C (3 P)+ O 2 (3 Σ− g)→ CO (1 Σ+)+ O (1 D) reaction on its electronic ground state
The dynamics of the C (3P)+ O2 (3Σ− g)→ CO (1Σ+)+ O (1D) reaction on its electronic
ground state is investigated by using time-dependent wave packet propagation (TDWP) and …
ground state is investigated by using time-dependent wave packet propagation (TDWP) and …
Machine learning for observables: Reactant to product state distributions for atom–diatom collisions
Machine learning based models to predict product state distributions from a distribution of
reactant conditions for atom–diatom collisions are presented and quantitatively tested. The …
reactant conditions for atom–diatom collisions are presented and quantitatively tested. The …
On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe): Relationships between Structure, Stability, and Bonding Character
The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+(Ng,
Ng'= He-Xe) compounds were explored by theoretical calculations performed at the coupled …
Ng'= He-Xe) compounds were explored by theoretical calculations performed at the coupled …
The N (4 S)+ O 2 (X 3 Σ− g)↔ O (3 P)+ NO (X 2 Π) reaction: thermal and vibrational relaxation rates for the 2 A′, 4 A′ and 2 A′′ states
The kinetics and vibrational relaxation of the N (4S)+ O2 (X3Σ− g)↔ O (3P)+ NO (X2Π)
reaction is investigated over a wide temperature range based on quasiclassical trajectory …
reaction is investigated over a wide temperature range based on quasiclassical trajectory …
Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surface
D Koner - The Journal of Chemical Physics, 2021 - pubs.aip.org
A new analytical potential energy surface (PES) has been constructed for the Ar 2 H+ system
from a dataset consisting of a large number of ab initio energies computed using the …
from a dataset consisting of a large number of ab initio energies computed using the …
[HTML][HTML] Photodissociation dynamics of N3+
The photodissociation dynamics of N 3+ excited from its (linear) 3 Σ g−/(bent) 3 A ″ground
to the first excited singlet and triplet states is investigated. Three-dimensional potential …
to the first excited singlet and triplet states is investigated. Three-dimensional potential …