scholarly journals Anab initiobased full-dimensional potential energy surface for OH + O2⇄ HO3and low-lying vibrational levels of HO3

2019 ◽  
Vol 21 (25) ◽  
pp. 13766-13775 ◽  
Author(s):  
Xixi Hu ◽  
Junxiang Zuo ◽  
Changjian Xie ◽  
Richard Dawes ◽  
Hua Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Levels ◽  
Vibrational Energy Levels

A full-dimensional potential energy surface for HO3, including the HO + O2dissociation asymptote, is developed and rigorous quantum dynamics calculations based on this PES have been carried out to compute the vibrational energy levels of HO3.

scholarly journals N3+: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

2020 ◽  
Vol 153 (4) ◽  
pp. 044302
Author(s):  
Debasish Koner ◽  
Max Schwilk ◽  
Sarbani Patra ◽  
Evan J. Bieske ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
State Potential ◽  
Vibrational Energy Levels
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