Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches

Pavone M; Benzi C; De Angelis F; Barone V

Chemical Physics Letters, Vol.395, No.1-3, 120-126, 2004

DOI10.1016/j.cplett.2004.07.054 Export Citation

Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches

Pavone M, Benzi C, De Angelis F, Barone V

Vibrational averaging and solvent effects on the isotropic hyperfine coupling constants of dimethyl nitroxide have been investigated by an integrated computational tool including Car-Parrinello molecular dynamics and discrete-continuum solvent models. The results allow an unbiased judgement of the role of different effects in determining the observed EPR parameters. (C) 2004 Elsevier B.V. All rights reserved.