Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution
نویسندگان
چکیده
Dynamical properties of F –water and Cl –water hydrogen bonds in aqueous solution have been studied by ab initio QM/MM molecular dynamics simulations, in which the whole first hydration sphere of the anion was treated at Hartree–Fock level using respe ies as lvat D95V+, 6-31+G and D95V++ basis sets for F , Cl and water, and shifts in the corresponding bending and stretching frequenc ing the ions, F clearly acts as a structure-maker , while Cl so ments of the hydrogen bonds. 2005 Elsevier B.V. All rights reserved.
منابع مشابه
Ab initio QM/MM dynamics in aqueo
Dynamical properties of F –water and Cl –water hydrogen bond molecular dynamics simulations, in which the whole first hydration D95V+, 6-31+G and D95V++ basis sets for F , Cl and water, respe and shifts in the corresponding bending and stretching frequencies as ing the ions, F clearly acts as a structure-maker , while Cl solvat ments of the hydrogen bonds. 2005 Elsevier B.V. All rights reserved.
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