Path-integral Monte Carlo simulation of ν3 vibrational shifts for CO2 in (He)n clusters critically tests the He–CO2 potential energy surface

2009 ◽  
Vol 130 (14) ◽  
pp. 144305 ◽  
Author(s):  
Hui Li ◽  
Nicholas Blinov ◽  
Pierre-Nicholas Roy ◽  
Robert J. Le Roy
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Path Integral ◽  
Energy Surface ◽  
Path Integral Monte Carlo

scholarly journals Adsorption of molecular hydrogen on coronene with a new potential energy surface

2017 ◽  
Vol 19 (38) ◽  
pp. 26358-26368 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Ricardo Pérez de Tudela ◽  
Kilian Arteaga ◽  
Tomás González-Lezana ◽  
Marta I. Hernández ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Path Integral ◽  
Molecular Hydrogen ◽  
Energy Surface ◽  
Path Integral Monte Carlo ◽  
P Adsorption ◽  
Basin Hopping

Adsorption of molecular hydrogen on coronene studied with a new potential energy surface. Path integral Monte Carlo and basin-hopping calculations have been performed to investigate energies and structures of the corresponding (H2)N-coronene clusters.

scholarly journals Theoretical Study of Rb2in HeN: Potential Energy Surface and Monte Carlo Simulations

2011 ◽  
Vol 115 (25) ◽  
pp. 6918-6926 ◽  
Author(s):  
Grégroire Guillon ◽  
Alexandre Zanchet ◽  
Markku Leino ◽  
Alexandra Viel ◽  
Robert E. Zillich
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Monte Carlo Simulations ◽  
Energy Surface ◽  
Theoretical Study

scholarly journals Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

2010 ◽  
Vol 6 (9) ◽  
pp. 2566-2580 ◽  
Author(s):  
Kim F. Wong ◽  
Jason L. Sonnenberg ◽  
Francesco Paesani ◽  
Takeshi Yamamoto ◽  
Jiří Vaníček ◽  
...  
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Path Integral ◽  
Energy Surface ◽  
Reactive Potential
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