scholarly journals AB INITIO CALCULATIONS OF QUANTUM SCATTERING AND LINE-SHAPE PARAMETERSIN O2 PERTURBED BY N2

2021 ◽  
Author(s):  
Maciej Gancewski ◽  
Piotr Wcislo ◽  
Richard Dawes ◽  
Ernesto Quintas Sánchez ◽  
Franck Thibault ◽  
...  
Keyword(s):  
Ab Initio ◽  
Line Shape ◽  
Quantum Scattering

scholarly journals AB INITIO CALCULATIONS OF QUANTUM SCATTERING AND LINE-SHAPE PARAMETERSIN O2 PERTURBED BY N2

2020 ◽  
Author(s):  
Maciej Gancewski ◽  
Piotr Wcislo ◽  
Richard Dawes ◽  
Ernesto Quintas Sánchez ◽  
Franck Thibault ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Line Shape ◽  
Quantum Scattering

scholarly journals Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

2021 ◽  
Vol 154 (5) ◽  
pp. 054314
Author(s):  
Hubert Jóźwiak ◽  
Franck Thibault ◽  
Hubert Cybulski ◽  
Piotr Wcisło
Keyword(s):  
Ab Initio ◽  
Quantum Scattering

Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

2000 ◽  
Vol 2 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Thomas W. J. Whiteley ◽  
Abigail J. Dobbyn ◽  
J. N. L. Connor ◽  
George C. Schatz
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Energy Surfaces

scholarly journals The hyperfine excitation of OH radicals by He

2016 ◽  
Vol 70 (4) ◽  
Author(s):  
Sarantos Marinakis ◽  
Yulia Kalugina ◽  
François Lique
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Nuclear Spin ◽  
Energy Surface ◽  
Quantum Scattering ◽  
Oh Radicals ◽  
Vibrational Motion ◽  
Astronomical Observations

Abstract Hyperfine-resolved collisions between OH radicals and He atoms are investigated using quantum scattering calculations and the most recent ab initio potential energy surface, which explicitly takes into account the OH vibrational motion. Such collisions play an important role in astrophysics, in particular in the modelling of OH masers. The hyperfine-resolved collision cross sections are calculated for collision energies up to 2500 cm-1 from the nuclear spin free scattering S-matrices using a recoupling technique. The collisional hyperfine propensities observed are discussed. As expected, the results from our work suggest that there is a propensity for collisions with ΔF = Δj. The new OH−He hyperfine cross sections are expected to significantly help in the modelling of OH masers from current and future astronomical observations. Graphical abstract

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