Quantum proton transfer in hydrated sulfuric acid clusters: A perspective from semiempirical path integral simulations

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11486-11494

  Sugawara, Shuichi ^a   Yoshikawa, Takehiro ^a   Takayanagi, Toshiyuki ^a   Shiga, Motoyuki ^b   Tachikawa, Masanori ^c  

^a SAITAMA UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACID DISSOCIATION; CLUSTER SIZES; DENSITY-FUNCTIONAL THEORY CALCULATIONS; OPTIMIZED STRUCTURES; PATH-INTEGRAL MOLECULAR DYNAMICS; PATH-INTEGRAL SIMULATION; QUANTUM MECHANICAL; RELATIVE ENERGIES; SEMI-EMPIRICAL; SPECIFIC REACTION PARAMETERS; STRUCTURAL REARRANGEMENT; WATER COORDINATION NUMBERS;

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; PROTONS; QUANTUM THEORY; REACTION KINETICS;

SULFURIC ACID;

PROTON; SULFURIC ACID; WATER;

CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; QUANTUM THEORY; REVIEW; THERMODYNAMICS;

CHEMISTRY, PHYSICAL; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; PROTONS; QUANTUM THEORY; SULFURIC ACIDS; THERMODYNAMICS; WATER;

EID: 80054940253     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202380h     Document Type: Review

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