Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study

Chemical Physics Letters

Volumn 571, Issue , 2013, Pages 23-27

  Kawashima, Yukio ^a   Tachikawa, Masanori ^a  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; BARRIER HEIGHTS; INTRA-MOLECULAR HYDROGEN BONDS; ISOTOPE EFFECT; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; PROTON DISTRIBUTIONS; PROTON TRANSFER BARRIERS;

CALCULATIONS; ISOTOPES; MOLECULAR DYNAMICS; PROTON TRANSFER; QUANTUM ELECTRONICS;

HYDROGEN BONDS;

EID: 84877835068     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.03.080     Document Type: Article

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