Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

2021 ◽  
Vol 155 (12) ◽  
pp. 124307
Author(s):  
Maciej Gancewski ◽  
Hubert Jóźwiak ◽  
Ernesto Quintas-Sánchez ◽  
Richard Dawes ◽  
Franck Thibault ◽  
...  
Keyword(s):  
Fine Structure ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Calculations ◽  
Structure Line

HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

2021 ◽  
Vol 23 (12) ◽  
pp. 7101-7114
Author(s):  
Yang Liu ◽  
Jun Li ◽  
Peter M. Felker ◽  
Zlatko Bačić
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Calculations ◽  
Vibrational States ◽  
Frequency Shifts ◽  
Fully Coupled

The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H2O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.

A new global potential energy surface of the SH2+(X4A′′) system and quantum calculations for the S+ + H2(v = 0–3, j = 0) reaction

2021 ◽  
Author(s):  
Ziliang Zhu ◽  
Aijie Zhang ◽  
Di He ◽  
Wentao Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Quantum Calculations ◽  
Neural Network Method ◽  
Polynomial Neural Network ◽  
Network Method

A new global potential energy surface (PES) for the ground state of the SH2+(X4A′′) system is constructed using a permutation invariant polynomial neural network method.

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