Frequency Range Selection Method for Vibrational Spectra
نویسندگان
چکیده
منابع مشابه
Simple posterior frequency correction for vibrational spectra from molecular dynamics.
Vibrational spectra computed from molecular dynamics simulations with large integration time steps suffer from nonphysical frequency shifts of signals [M. Praprotnik and D. Janežič, J. Chem. Phys. 122, 174103 (2005)]. A simple posterior correction technique was developed for compensation of this behavior. It performs through replacement of abscissa in the calculated spectra using following form...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2018
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.8b02963