Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics
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چکیده
منابع مشابه
Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics.
We have carried out "first-principles" Born-Oppenheimer molecular dynamics (BOMD) simulations of the phosphate ions H₂PO₄⁻ and HPO₄²⁻ in liquid water and have calculated their IR spectra by Fourier transform techniques from the trajectories. IR bands were assigned by a so-called "generalized normal coordinate analysis". The effects of including Hartree-Fock (HF) exchange into the density functi...
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ژورنال
عنوان ژورنال: Scientific Reports
سال: 2020
ISSN: 2045-2322
DOI: 10.1038/s41598-020-74872-6