Geometric Isotope Effect on the N 2 H 7  +  Cation and N 2 H 5  −  Anion by Ab Initio Path Integral Molecular Dynamics Simulation | Zendy

Ishibashi Hiroaki | Zendy; Hayashi Aiko | Zendy; Shiga Motoyuki | Zendy; Tachikawa Masanori | Zendy

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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).

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