Exact quantum scattering study of the Ne+H2+ reaction on a new ab initio potential energy surface

2010 ◽  
Vol 132 (1) ◽  
pp. 014303 ◽  
Author(s):  
Shuang-Jiang Lv ◽  
Pei-Yu Zhang ◽  
Ke-Li Han ◽  
Guo-Zhong He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Scattering ◽  
Exact Quantum ◽  
Scattering Study

scholarly journals Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

2020 ◽  
Vol 22 (5) ◽  
pp. 2792-2802
Author(s):  
Gustavo Avila ◽  
Dóra Papp ◽  
Gábor Czakó ◽  
Edit Mátyus
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Van Der Waals ◽  
Dispersion Interactions ◽  
Van Der Waals Complex ◽  
Exact Quantum

A full-dimensional ab initio potential energy surface is developed and utilized in full-dimensional variational vibrational computations for the CH4·Ar van-der-Waals complex.

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

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

2018 ◽  
Vol 20 (8) ◽  
pp. 5407-5414 ◽  
Author(s):  
François Lique ◽  
Izaskun Jiménez-Serra ◽  
Serena Viti ◽  
Sarantos Marinakis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Quantum Scattering ◽  
Collisional Excitation ◽  
Energy Surfaces

The inelastic scattering of PO (X, v = 0) has been investigated by quantum scattering calculations using a new potential energy surface.

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