Hydration of the Bisulfate Ion: Atmospheric Implications
نویسندگان
چکیده
منابع مشابه
Hydration of the bisulfate ion: atmospheric implications.
Using molecular dynamics configurational sampling combined with ab initio energy calculations, we determined the low energy isomers of the bisulfate hydrates. We calculated the CCSD(T) complete basis set (CBS) binding electronic and Gibbs free energies for 53 low energy isomers of HSO(4)(-)(H(2)O)(n=1-6) and derived the thermodynamics of adding waters sequentially to the bisulfate ion and its h...
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The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2012
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp300717j