First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments
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چکیده
منابع مشابه
First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.
First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c5cp05979h