Ab initio intermolecular potential energy surface, bound states, and microwave spectra for the van der Waals complex Ne–HCCCN

2005 ◽  
Vol 122 (17) ◽  
pp. 174312 ◽  
Author(s):  
Yanzi Zhou ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Bound States ◽  
Energy Surface ◽  
Van Der Waals ◽  
Intermolecular Potential ◽  
Van Der Waals Complex ◽  
Microwave Spectra

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 Potential energy surface and rovibrational bound states of the H2–C3N− van der Waals complex

2019 ◽  
Vol 21 (6) ◽  
pp. 2929-2937
Author(s):  
Miguel Lara-Moreno ◽  
Thierry Stoecklin ◽  
Philippe Halvick
Keyword(s):  
Computer Simulation ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface ◽  
Quantum Computer ◽  
Van Der Waals ◽  
Rigid Rotor ◽  
Vibrational Dynamics ◽  
Van Der Waals Complex

We develop a model of the interaction between the anion C3N− considered as a linear rigid rotor and H2 and perform a quantum computer simulation of the intermolecular vibrational dynamics.

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