On the structure and dynamics of the hydrated sulfite ion in aqueous solution - An ab initio QMCF MD simulation and large angle X-ray scattering study

Dalton Transactions

Volumn 41, Issue 17, 2012, Pages 5209-5216

  Eklund, Lars ^a   Hofer, Thomas S ^b   Pribil, Andreas B ^b   Rode, Bernd M ^b   Persson, Ingmar ^a  

^a SWEDISH UNIVERSITY OF AGRICULTURAL SCIENCES   (Sweden)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BULK WATER; CHARGE FIELD; ELECTRON-PAIR; HYDRATED SULFATES; HYDRATION SHELL; MD SIMULATION; OXIDATION NUMBERS; PATHWAY ANALYSIS; QUANTUM MECHANICAL; RADIAL DISTRIBUTIONS; S-O BONDS; SIMULATION TIME; STRUCTURE AND DYNAMICS; STRUCTURE MAKERS; SULFATE ION; WATER EXCHANGE; WATER EXCHANGE RATES; WATER MOLECULE;

DYNAMICS; HYDRATION; HYDROGEN BONDS; IONS; MOLECULAR DYNAMICS; MOLECULES; OXYGEN; SOLUTIONS; SPHERES; SULFUR; X RAY SCATTERING;

ION EXCHANGE;

SULFITE; WATER;

ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLUTION AND SOLUBILITY; X RAY DIFFRACTION;

MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLUTIONS; SULFITES; WATER; X-RAY DIFFRACTION;

EID: 84859795643     PISSN: 14779226     EISSN: 14779234     Source Type: Journal    
DOI: 10.1039/c2dt12467j     Document Type: Article

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