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Vibrational analysis of aqueous sulfuric acid: A computational study
Author(s) -
Choe YoongKee,
Tsuchida Eiji,
Ikeshoji Tamio
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22031
Subject(s) - sulfuric acid , anharmonicity , aqueous solution , chemistry , quantum chemical , vibrational spectrum , hydrate , density functional theory , computational chemistry , quantum chemistry , molecular vibration , inorganic chemistry , molecule , quantum mechanics , physics , organic chemistry , electrochemistry , electrode
Vibrational spectrum of aqueous sulfuric acid has been investigated theoretically by means of the first‐principles molecular dynamics simulations employing the PBE functional for exchange‐correlation functionals and norm‐conserving pseudopotentials. For better understanding of vibrational features of aqueous sulfuric acid, we have also undertaken vibrational analyses on sulfuric acid and its hydrate using standard quantum chemical methods including the effects of anharmonicity. The combination of such calculations allows us to interpret complex vibrational features of aqueous sulfuric acid. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009