Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line
A proper description of the collisional perturbation of the shapes of molecular resonances is
important for remote spectroscopic studies of the terrestrial atmosphere. Of particular …
important for remote spectroscopic studies of the terrestrial atmosphere. Of particular …
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 …
[HTML][HTML] Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R (0) line in CO
A Zadrożny, H Jóźwiak, E Quintas-Sánchez… - The Journal of …, 2022 - pubs.aip.org
We present ab initio calculations of the collisional broadening of the R (0) pure rotational
line in CO (at 115 GHz) perturbed by O 2. Our calculations are done in a fully quantum way …
line in CO (at 115 GHz) perturbed by O 2. Our calculations are done in a fully quantum way …
Inelastic rate coefficients for collisions of C4H− with H2
C Balança, E Quintas-Sánchez, R Dawes… - Monthly Notices of …, 2021 - academic.oup.com
Carbon-chain anions were recently detected in the interstellar medium. These very reactive
species are used as tracers of the physical and chemical conditions in a variety of …
species are used as tracers of the physical and chemical conditions in a variety of …
A new six-dimensional ab initio potential energy surface and rovibrational spectra for the N2–CO2 complex
Y Peng, X Jiang, L Liu, G Liu, H Zhu - The Journal of Chemical Physics, 2023 - pubs.aip.org
New six-dimensional ab initio potential energy surfaces (PESs) for the N 2–CO 2 complex,
which involve the stretching vibration of N 2 and the Q 3 normal mode for the ν 3 asymmetric …
which involve the stretching vibration of N 2 and the Q 3 normal mode for the ν 3 asymmetric …
Theoretical study of the HCS+–H2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections
An accurate ground-state intermolecular potential energy surface (PES) was calculated for
the HCS+–H 2 complex. The surface was constructed from 3023 ab initio energies …
the HCS+–H 2 complex. The surface was constructed from 3023 ab initio energies …
[HTML][HTML] An accurate full-dimensional interaction potential energy surface of CO2+ N2 incorporating∆-machine learning approach via permutation invariant polynomial …
J Li, J Li - Artificial Intelligence Chemistry, 2023 - Elsevier
The interaction between CO 2 and N 2, both as essential components of the Earth's
atmosphere, plays a crucial role in investigating the greenhouse effect. In this work, we …
atmosphere, plays a crucial role in investigating the greenhouse effect. In this work, we …
Collisional excitation of C2H− by H2: New interaction potential and scattering calculations
F Dumouchel, E Quintas-Sánchez, C Balança… - The Journal of …, 2023 - pubs.aip.org
Interstellar anions play an important role in astrochemistry as being tracers of the physical
and chemical conditions in cold molecular clouds and circumstellar gas. The local …
and chemical conditions in cold molecular clouds and circumstellar gas. The local …
Theoretical study of the CO 2–O 2 van der Waals complex: potential energy surface and applications
Y Ajili, E Quintas-Sánchez, B Mehnen… - Physical Chemistry …, 2022 - pubs.rsc.org
A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant
carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab …
carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab …
Non-LTE modelling of cyanoacetylene: evidence for isomer-specific excitation
Cyanoacetylene molecules are widespread in the interstellar medium (ISM) and several of
its isomers have been detected in cold molecular clouds and circumstellar gas. Accurate …
its isomers have been detected in cold molecular clouds and circumstellar gas. Accurate …