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  • Car-parrinello simulation of the vibrational spectrum of a medium strong hydrogen bond by two-dimensional quantization of the nuclear motion: application to 2-hydroxy-5-ntrobenzamide
    Brela, Mateusz Zbigniew ...
    The nature of medium-strong intra- and intermolecular hydrogen bondingin 2-hydroxy-5- nitrobenzamide in the crystal phase was examined by infrared spectroscopy and Car- Parrinello molecular dynamics ... simulation. The focal point of our study was the part of the infrared spectra associated with the OŽH and NŽH stretching modes that are very sensitive to the strength of hydrogen bonding. For spectra calculations we used an isolated dimer and the fully periodic crystal environment. We calculated the spectra by using harmonic approximation, the time course of the dipole moment function as obtained from the Car- Parrinello simulation, and the quantization of the nuclear motion of the proton for an instantaneous snapshot of the structures in one and two dimensions. Although quantitative assessment of the agreement between the computed and experimental band contour is difficult due to the fact that the experimental band is very broad, we feel that the most reasonable qualitative agreement with the experiment is obtained from snapshotstructures and twodimensional quantization of the proton motion. We have also critically examined the methods of constructing the one-dimensional proton potential. Perspectives are given for the treatment of nuclear quantum effects in biocatalysis.
    Source: The journal of physical chemistry. B, Materials, surfaces, interfaces & biophysical. - ISSN 1089-5647 (Vol. 116, issue 15, 2012, str. 4510-4518)
    Type of material - article, component part
    Publish date - 2012
    Language - english
    COBISS.SI-ID - 3225201

    Link(s):

    http://pubs.acs.org/doi/abs/10.1021/jp2094559
    DOI

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