Explicitly correlated potential energy surface of the CO2–CO van der Waals dimer and applications

2019 ◽  
Vol 21 (28) ◽  
pp. 15871-15878 ◽  
Author(s):  
Ayda Badri ◽  
Leonid Shirkov ◽  
Nejm-Eddine Jaidane ◽  
Majdi Hochlaf
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Van Der Waals ◽  
Explicitly Correlated ◽  
Van Der Waals Dimer

Using ab initio methodology, we generated the 4D-PES of the CO2–CO complex for spectroscopic and dynamical computations.

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.

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