Premium
Geometric Isotope Effect on the N 2 H 7 + Cation and N 2 H 5 − Anion by Ab Initio Path Integral Molecular Dynamics Simulation
Author(s) -
Ishibashi Hiroaki,
Hayashi Aiko,
Shiga Motoyuki,
Tachikawa Masanori
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700570
Subject(s) - chemistry , ab initio , kinetic isotope effect , ab initio quantum chemistry methods , hydrogen , ion , hydrogen atom , atom (system on chip) , isotope , atomic physics , hydrogen bond , center (category theory) , crystallography , deuterium , computational chemistry , molecule , physics , alkyl , organic chemistry , quantum mechanics , computer science , embedded system
Close encounters: The geometric isotope effect (GIE) for the hydrogen bonds in positively and negatively charged ammonia dimers is studied by ab initio path integral MD simulation. The hydrogen‐bonded H atom in the N 2 H 7 + cation is located around the center of two N atoms, while the hydrogen‐bonded D atom in the N 2 D 7 + cation is closer to one of the N atoms (see figure).