M3+ lanthanide cation solvation by acetonitrile: The role of cation size, counterions, and polarization effects investigated by molecular dynamics and quantum mechanical simulations

Journal of Physical Chemistry A

Volumn 104, Issue 32, 2000, Pages 7659-7671

  Baaden, M ^a   Berny, F ^a   Madic, C ^b   Wipff, G ^a  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

^b CEA Marcoule   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; CHARGE TRANSFER; COMPUTER SIMULATION; FREE ENERGY; NEGATIVE IONS; PERTURBATION TECHNIQUES; POLARIZATION; POSITIVE IONS; QUANTUM THEORY; RARE EARTH ELEMENTS;

CATION ANION INTERACTIONS; CATION SOLVENT INTERACTION ENERGIES; LANTHANIDE CATION SOLVATION; QUANTUM MECHANICAL SIMULATIONS;

MOLECULAR DYNAMICS;

EID: 0034248394     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001352v     Document Type: Article

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