R Celiberto, I Armenise, M Cacciatore… - Plasma Sources …, 2016 - iopscience.iop.org
The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions in planetary exploration missions, requires a large set of scattering data for all those …
A variant of the direct simulation Monte Carlo (DSMC) method, referred to as direct molecular simulation (DMS), is used to study oxygen dissociation from first principles. The …
A complete set of V–T (vibration–translation) relaxation rates and of dissociation coefficients for the system O–O2 have been obtained by using quasiclassical trajectories on the …
DA Andrienko, ID Boyd - The Journal of chemical physics, 2016 - pubs.aip.org
A set of state-specific transition rates for each rovibrational level is generated for the O 2 (X 3 Σ g−)–O 3 P system using the quasi-classical trajectory method at temperatures observed in …
This work presents an in-depth discussion on the nonequilibrium dissociation of O2 molecules colliding with O atoms, combining quasi-classical trajectory calculations, master …
This work introduces a novel methodology for the quantification of uncertainties associated with potential energy surfaces (PESs) computed from first-principles quantum mechanical …
Z Varga, Y Paukku, DG Truhlar - The Journal of chemical physics, 2017 - pubs.aip.org
We present global potential energy surfaces for nine adiabatic electronic states of O 3, namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …
VG Tyuterev, RV Kochanov, SA Tashkun… - The Journal of …, 2013 - pubs.aip.org
An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues …
This paper presents molecular dynamics calculations of vibrational energy transfer and nonequilibrium dissociation in O 2+ O collisions. The O 2+ O interactions are modeled using …