Recent advances in quantum theory on ro-vibrationally inelastic scattering
D Yang, H Guo, D Xie - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Molecular collisions are of fundamental importance in understanding intermolecular
interaction and dynamics. Its importance is accentuated in cold and ultra-cold collisions …
interaction and dynamics. Its importance is accentuated in cold and ultra-cold collisions …
Full-dimensional quantum studies of vibrational energy transfer dynamics between H 2 O and Ar: theory assessing experiment
D Yang, L Liu, D Xie, H Guo - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
We report the first full-dimensional quantum mechanical calculations of the ro-vibrational
inelastic scattering dynamics between water molecules and argon atoms on an accurate …
inelastic scattering dynamics between water molecules and argon atoms on an accurate …
Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer
A new version of the MQCT program is presented, which includes an important addition,
adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the …
adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the …
Rate coefficients for rotational state-to-state transitions in H2O+ H2O collisions for cometary and planetary applications, as predicted by mixed quantum-classical …
Aims. We present new calculations of collision cross sections for state-to-state transitions
between the rotational states in an H 2 O+ H 2 O system, which are used to generate a new …
between the rotational states in an H 2 O+ H 2 O system, which are used to generate a new …
Full-Dimensional Quantum Dynamics Studies of Ro-vibrationally Inelastic Scattering of H2O with Ar: A Benchmark Test of the Rigid-Rotor Approximation
L Liu, D Yang, H Guo, D Xie - The Journal of Physical Chemistry A, 2022 - ACS Publications
While the rigid-rotor (RR) approximation is usually considered to be accurate for describing
pure rotationally inelastic scattering involving diatoms in their ground or low-lying vibrational …
pure rotationally inelastic scattering involving diatoms in their ground or low-lying vibrational …
[HTML][HTML] Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface
Energy transfer between vibrational modes can be quite facile, and it has been proposed as
the dominant mechanism for energy pooling in extreme environments such as nonthermal …
the dominant mechanism for energy pooling in extreme environments such as nonthermal …
Mixed Quantum/Classical Theory for Collisional Quenching of PAHs in the Interstellar Media
A computationally affordable methodology is developed to predict cross sections and rate
coefficients for collisional quenching and excitation of large molecules in space, such as …
coefficients for collisional quenching and excitation of large molecules in space, such as …
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 …
Spectroscopy and scattering studies using interpolated ab initio potentials
E Quintas-Sánchez, R Dawes - Annual Review of Physical …, 2021 - annualreviews.org
The Born–Oppenheimer potential energy surface (PES) has come a long way since its
introduction in the 1920s, both conceptually and in predictive power for practical …
introduction in the 1920s, both conceptually and in predictive power for practical …
Mixed quantum/classical calculations of rotationally inelastic scattering in the CO+ CO system: a comparison with fully quantum results
An updated version of the CO+ CO potential energy surface from [R. Dawes, XG Wang and
T. Carrington, J. Phys. Chem. A 2013, 117, 7612] is presented, that incorporates an …
T. Carrington, J. Phys. Chem. A 2013, 117, 7612] is presented, that incorporates an …