Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Mauricio Alcolea Palafox, V K Rastogi

Abstract

This work describes the different scaling procedures used to correct the quantum-chemical theoretical predictions of the IR and Raman vibrational wavenumbers. Examples of each case are shown, with special attention to the uracil molecule and some derivatives. The results obtained with different semiempirical and ab initio methods, and basis sets, are compared and discussed. A comprehensive compendium of the main scale factors and scaling equations available to obtain the scaled wavenumbers is also shown.

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Citations

Jun 25, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·T S XavierV K Rastogi
Dec 3, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·P BarczyńskiM Szafran
Jan 8, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·D KattanV K Rastogi
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·R John Xavier, A Prabaharan
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Anna KomasaMirosław Szafran
Apr 5, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Beata JasiewiczUrszula Rychlewska
Apr 18, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Benito Reyes-TrejoLino Reyes
Aug 28, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S OrtizRashmi Tomer
Jun 15, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V K Rastogi, M Alcolea Palafox
Jan 26, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Alcolea PalafoxV K Rastogi
Feb 16, 2010·Water Research·Alan R KatritzkyMati Karelson
Sep 4, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·I BryndalJ Hanuza
Sep 10, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·I BryndalJ Hanuza
Sep 4, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mohammad Jane Alam, Shabbir Ahmad
Apr 10, 2015·The Journal of Physical Chemistry. a·Shuai Sun, Alex Brown
Aug 28, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Alcolea PalafoxV K Rastogi
Jul 10, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·P BarczyńskiM Szafran
Mar 22, 2014·Journal of Biomolecular Structure & Dynamics·Ol'ha O Brovarets'Dmytro M Hovorun
Sep 28, 2013·Journal of Natural Products·Lucyna DymińskaJerzy Hanuza
Jul 11, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·A ZającL Dymińska
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M Alcolea PalafoxV K Rastogi
Dec 3, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mohammad Jane Alam, Shabbir Ahmad
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Apr 8, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mohammad Jane Alam, Shabbir Ahmad
Nov 3, 2010·The Journal of Physical Chemistry. B·M Alcolea Palafox, Jéssica Talaya
Jul 15, 2006·The Journal of Physical Chemistry. a·Jan Cz DobrowolskiAleksander P Mazurek
Dec 16, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·J S Singh

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