Fitting potential energy and induced dipole surfaces of the van der Waals complex CH4-N2 using non-product quadrature grids

2021 ◽  
Author(s):  
Artem Finenko ◽  
Daniil N. Chistikov ◽  
Yulia N. Kalugina ◽  
Eamon K. Conway ◽  
Iouli Gordon
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Van Der Waals ◽  
Extensive Study ◽  
Rigid Rotor ◽  
Van Der Waals Complex ◽  
Induced Dipole

We present an extensive study of the five-dimensional potential energy and induced dipole surfaces of the CH4-N2 complex assuming rigid-rotor approximation. Within the supermolecular approach, ab initio calculations of the...

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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