[HTML][HTML] Non-equilibrium plasma for ignition and combustion enhancement
This review is intended to give an overview of recent results on plasma-assisted ignition and
combustion. The influence of electrical discharges on combustion processes is introduced …
combustion. The influence of electrical discharges on combustion processes is introduced …
Energy exchange rate coefficients from vibrational inelastic O2 (Σg− 3)+ O2 (Σg− 3) collisions on a new spin-averaged potential energy surface
A new spin-averaged potential energy surface (PES) for non-reactive O 2 ( Σ g− 3)+ O 2
( Σ g− 3) collisions is presented. The potential is formulated analytically according to the …
( Σ g− 3) collisions is presented. The potential is formulated analytically according to the …
Calculations of differential cross sections using mixed quantum/classical theory of inelastic scattering
It is shown that the mixed quantum/classical theory (MQCT) for the description of molecular
scattering is considerably improved by using integer values of orbital angular momentum l …
scattering is considerably improved by using integer values of orbital angular momentum l …
A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH+ H2 dynamics
The paper discusses an extension of the time-dependent quantum–classical technique to
the calculation of the OH+ H 2 diatom–diatom collision properties in order to compute rate …
the calculation of the OH+ H 2 diatom–diatom collision properties in order to compute rate …
Development of MQCT Method for Calculations of Collisional Energy Transfer for Astrochemistry and Planetary Atmospheres
B Mandal - 2021 - search.proquest.com
A mixed quantum/classical methodology and an efficient computer code, named MQCT,
were developed to model molecular energy transfer processes relevant to astrochemical …
were developed to model molecular energy transfer processes relevant to astrochemical …
First-Principles Molecular Dynamics and Computed Rate Constants for the Series of OH-HX Reactions (X = H or the Halogens): Non-Arrhenius Kinetics …
This paper is part of a series aiming at elucidating the mechanisms involved in the non-
Arrhenius behavior of the four-body OH+ HX (X= H, F, Cl, Br and I) reactions. These …
Arrhenius behavior of the four-body OH+ HX (X= H, F, Cl, Br and I) reactions. These …
[HTML][HTML] Three sources of errors in the Ehrenfest treatment of inelastic scattering and possible ways of resolving them
In order to identify the origin of possible errors in the mixed quantum/classical approach to
inelastic scattering [A. Semenov and D. Babikov, J. Chem. Phys. 140, 044306 (2014) and A …
inelastic scattering [A. Semenov and D. Babikov, J. Chem. Phys. 140, 044306 (2014) and A …
The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition …
VH Carvalho-Silva, EC Vaz, ND Coutinho… - … Science and Its …, 2019 - Springer
One of the simplest elementary reactions, that between H 2 and OH, is of great theoretical
interest in chemical kinetics. Surprisingly it turned out recently to be of importance in medical …
interest in chemical kinetics. Surprisingly it turned out recently to be of importance in medical …
Influence of the Intermolecular Potential Energy on N-N Inelastic Collisions: A Quantum-Classical Study
The study of internal energy transfer processes in N _2 2-N _2 2 collisions has found a
renewed interest over the last years, in connection with the role such events play in a wide …
renewed interest over the last years, in connection with the role such events play in a wide …