Geometric isotope effect on the N2H7+ cation and N2H5- anion by ab initio path integral molecular dynamics simulation

ChemPhysChem

Volumn 9, Issue 3, 2008, Pages 383-387

  Ishibashi, Hiroaki ^a   Hayashi, Aiko ^a   Shiga, Motoyuki ^a,b,c   Tachikawa, Masanori ^a,d  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c RUHR UNIVERSITY BOCHUM   (Germany)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Ab initio calculations; Ammonia; Hydrogen bonds; Isotope effects; Molecular dynamics

Indexed keywords

AMMONIA; ATOMS; CALCULATIONS; DIMERS; ISOTOPES; MOLECULAR DYNAMICS; POSITIVE IONS; QUANTUM THEORY;

AB INITIO; AB INITIO CALCULATIONS; ISOTOPE EFFECT; MD SIMULATION; NEGATIVELY CHARGED; PATH INTEGRAL; PATH-INTEGRAL MOLECULAR DYNAMICS;

HYDROGEN BONDS;

EID: 40149104682     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700570     Document Type: Article

References (31)