Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations

Journal of Molecular Modeling

Volumn 17, Issue 9, 2011, Pages 2159-2168

  Durlak, Piotr ^a   Latajka, Zdzisław ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

Double proton transfer (DPT); Hydrogen bond; IR spectra; Path integral molecular dynamics (PIMD); Propionic acid dimer (PAD); Quantum effects

Indexed keywords

DIMER; HYDROGEN; ISOTOPE; PROPIONIC ACID;

CHEMICAL STRUCTURE; CONFERENCE PAPER; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; GAS; HYDROGEN BOND; INFRARED RADIATION; MOLECULAR DYNAMICS; MOLECULAR MODEL; PATH INTEGRAL MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; SIMULATION; THEORETICAL STUDY; VIBRATION;

ALGORITHMS; FOURIER ANALYSIS; HOT TEMPERATURE; HYDROGEN BONDING; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROPIONIC ACIDS; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS;

EID: 80255138885     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0939-6     Document Type: Conference Paper

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