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ChemPhysChem

Volumn 5, Issue 10, 2004, Pages 1569-1576

On the quantum nature of an excess proton in liquid hydrogen fluoride

(2) Raugei, Simone a Klein, Michael L b

a DEMOCRITOS NATIONAL SIMULATION CENTER (Italy)

b UNIVERSITY OF PENNSYLVANIA (United States)

Author keywords

Ab initio calculations; Molecular dynamics; Proton diffusion; Quantum effects; Superacidic systems

Indexed keywords

ACIDS; CALCULATIONS; CRYOGENIC LIQUIDS; DEFECTS; FLUORINE COMPOUNDS; HYDROGEN BONDS; LIQUEFIED GASES; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; CHARGE DEFECTS; HYDROGEN BONDED MOLECULES; LIQUID HYDROGENS; PROTON DIFFUSION; QUANTUM EFFECTS; ZERO-POINT ENERGIES;

DENSITY FUNCTIONAL THEORY;

HYDROFLUORIC ACID; SULFURIC ACID;

ARTICLE; CHEMICAL ANALYSIS; COMPUTER ANALYSIS; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; LIQUID; METHODOLOGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTON TRANSPORT; QUANTUM CHEMISTRY; SOLVATION; STRUCTURE ANALYSIS;

EID: 8144221734 PISSN: 14394235 EISSN: None Source Type: Journal
DOI: 10.1002/cphc.200400198 Document Type: Article

Times cited : (19)

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