Molecular excitation in the interstellar medium: Recent advances in collisional, radiative, and chemical processes
E Roueff, F Lique - Chemical reviews, 2013 - ACS Publications
Our main knowledge about astrophysical environments relies on radiative spectra.
Absorption studies require background sources that are located hapharzadly in …
Absorption studies require background sources that are located hapharzadly in …
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 …
Quasiclassical trajectory calculations of correlated product distributions for the F+ CHD3 (v1=, 1) reactions using an ab initio potential energy surface
We report quasiclassical trajectory (QCT) calculations of the correlated product distributions
and branching ratios of the reactions F+ CHD 3 (v 1= 0, 1)→ HF (v)+ CD 3 (v) and DF (v)+ …
and branching ratios of the reactions F+ CHD 3 (v 1= 0, 1)→ HF (v)+ CD 3 (v) and DF (v)+ …
Constructing high-dimensional neural network potential energy surfaces for gas–surface scattering and reactions
While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at
comparable energy and time scales are omnipresent in thermal and light-driven chemistry at …
comparable energy and time scales are omnipresent in thermal and light-driven chemistry at …
Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces
The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …
Quantum and semiclassical studies of nonadiabatic electronic transitions between N (4 S) and N (2 D) by collisions with N 2
D Lu, BRL Galvão, AJC Varandas… - Physical Chemistry …, 2023 - pubs.rsc.org
The dynamics and kinetics of spin-forbidden transitions between N (2D) and N (4S) via
collisions with N2 molecules are investigated using a quantum wave packet (WP) method …
collisions with N2 molecules are investigated using a quantum wave packet (WP) method …
Bottlenecks to interstellar sulfur chemistry-Sulfur-bearing hydrides in UV-illuminated gas and grains
Hydride molecules lie at the base of interstellar chemistry, but the synthesis of sulfuretted
hydrides is poorly understood and their abundances often crudely constrained. Motivated by …
hydrides is poorly understood and their abundances often crudely constrained. Motivated by …
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 …