Dynamics and mechanism of structural diffusion in linear hydrogen bond

Journal of Computational Chemistry

Volumn 33, Issue 2, 2012, Pages 175-188

  Chaiwongwattana, Sermsiri ^a   Phonyiem, Mayuree ^a   Vchirawongkwin, Viwat ^b   Prueksaaroon, Supakit ^c   Sagarik, Kritsana ^a  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b CHULALONGKORN UNIVERSITY   (Thailand)

^c KING MONGKUT'S UNIVERSITY OF TECHNOLOGY NORTH BANGKOK   (Thailand)

Author keywords

IR spectra; linear hydrogen bond; methanol; proton transfer; quantum MD simulations

Indexed keywords

BORN-OPPENHEIMER; ENERGY FLUCTUATION; GASPHASE; H-BOND STRUCTURES; INTERCONVERSIONS; INTERMEDIATE STATE; IR SPECTRUM; MODEL SYSTEM; PROTON TRANSFER REACTIONS; PROTONATED; QUANTUM MD SIMULATIONS; STATIC AND DYNAMIC; STRUCTURAL DIFFUSION; THRESHOLD FREQUENCY; VIBRATIONAL ENERGIES;

COMPLEXATION; DIFFUSION; HYDROGEN BONDS; METHANOL; PROTON TRANSFER; REACTION INTERMEDIATES;

DYNAMICS;

METHANOL; PROTON; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIFFUSION; HYDROGEN BOND; QUANTUM THEORY;

DIFFUSION; HYDROGEN BONDING; METHANOL; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; WATER;

EID: 82555205199     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21957     Document Type: Article

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