Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation

2004 ◽  
Vol 121 (12) ◽  
pp. 5985-5991 ◽  
Author(s):  
Masanori Tachikawa ◽  
Motoyuki Shiga
Keyword(s):  
Ab Initio ◽  
Temperature Effect ◽  
Path Integral ◽  
Theoretical Study ◽  
Hydronium Ion

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

Ab initio path integral study of isotope effect of hydronium ion

2003 ◽  
Vol 374 (3-4) ◽  
pp. 229-234 ◽  
Author(s):  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Hydronium Ion

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.

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Theoretical study on second hyperpolarizability of H3+ system by path integral method

1997 ◽  
Vol 85 (1-3) ◽  
pp. 1159-1160 ◽  
Author(s):  
H. Nagao ◽  
M. Nakano ◽  
S. Yamada ◽  
K. Ohta ◽  
K. Yamaguchi
Keyword(s):  
Path Integral ◽  
Integral Method ◽  
Theoretical Study ◽  
Second Hyperpolarizability ◽  
Path Integral Method
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