NMR chemical shifts in periodic systems from first principles

Sebastiani, Daniel; Goward, G.; Schnell, Ingo; Parrinello, M.

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NMR chemical shifts in periodic systems from first principles

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Sebastiani, Daniel
MPI for Polymer Research, Max Planck Society;

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Schnell, Ingo
MPI for Polymer Research, Max Planck Society;

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引用

Sebastiani, D., Goward, G., Schnell, I., & Parrinello, M. (2002). NMR chemical shifts in periodic systems from first principles. Computer Physics Communications, 147(1-2), 707-710.

引用: https://hdl.handle.net/11858/00-001M-0000-000F-6571-2

要旨

A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a hydrogen-bonded molecular crystal. The calculations can unambiguously assign the chemical shifts to individual atoms in experimental spectra, and can further serve for the validation of simulated atomic trajectories and geometries. Apart from the example presented, the method can be applied to crystalline and amorphous insulators, as well as to isolated molecules using a supercell technique. The results are in good agreement with experiment. (C) 2002 Elsevier Science B.V. All rights reserved.