Geometric Isotope Effect on the N2H7+ Cation and N2H5− Anion by Ab Initio Path Integral Molecular Dynamics Simulation

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 383-387 ◽  
Author(s):  
Hiroaki Ishibashi ◽  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Dynamics Simulation

AB INITIO PATH INTEGRAL STUDY ON ISOTOPE EFFECT OF AMMONIA MOLECULE

2005 ◽  
Vol 04 (01) ◽  
pp. 175-181 ◽  
Author(s):  
MASANORI TACHIKAWA ◽  
MOTOYUKI SHIGA
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Quantum Chemical ◽  
Degrees Of Freedom ◽  
Dynamics Simulation ◽  
Ammonia Molecule ◽  
Quantum Chemical Approach ◽  
Quantum Feature

We have applied ab initio path integral molecular dynamics simulation to study the quantum feature and proton/deuteron isotope effect of ammonia molecule. This method treats all the rotational and vibrational degrees of freedom fully quantum mechanically, while the potential energies of the respective molecular configurations are calculated "on the fly" using ab initio quantum chemical approach. The differences on the geometry and the electronic structure between NH 3 and ND 3 molecules are investigated in detail.

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