Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential

2010 ◽  
Vol 132 (19) ◽  
pp. 194708 ◽  
Author(s):  
Vladimír Špirko ◽  
Miroslav Rubeš ◽  
Ota Bludský
Keyword(s):  
Ab Initio ◽  
Interaction Potential ◽  
Molecular Hydrogen ◽  
Effective Interaction ◽  
Vibrational Dynamics

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

Ab initio calculations for solid molecular hydrogen

1997 ◽  
Vol 55 (17) ◽  
pp. 11330-11341 ◽  
Author(s):  
Michael P. Surh ◽  
K. J. Runge ◽  
T. W. Barbee ◽  
E. L. Pollock ◽  
C. Mailhiot
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen

Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential

2014 ◽  
Vol 118 (4) ◽  
pp. 1064-1070 ◽  
Author(s):  
Serpil Cikit ◽  
Zehra Akdeniz ◽  
Paul A. Madden
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Interaction Potential

Investigation an Effective Interaction Potential of Dust Particles in Nonideal Dusty Plasma

2010 ◽  
Vol 51 (6) ◽  
pp. 514-518 ◽  
Author(s):  
T. S. Ramazanov ◽  
S. K. Kodanova ◽  
T. T. Daniyarov ◽  
Zh. A. Moldabekov
Keyword(s):  
Dusty Plasma ◽  
Interaction Potential ◽  
Effective Interaction ◽  
Dust Particles

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

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