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Inne
Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello molecular dynamics.
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
514
Strony
44-48
DOI
10.1016/j.cplett.2011.08.060
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Infrared spectra of ammonia–hydrogen chloride and hydrogen bromide were obtained from Car–Parrinello Molecular Dynamics simulations. Proton distribution and proton transfer free energy along hydrogen bond together with hydrogen bond angle distribution during the simulations have been calculated. VPT2 and VSCF anharmonic vibrational frequencies have been also computed at DFT (BLYP) and post-Hartree–Fock (MP2) levels. Hydrogen bond properties obtained from MD simulations show good agreement with previously reported static results. In the absence of experimental gas phase infrared spectra, reported results shed further light on the spectroscopic properties of ammonia–hydrogen halides molecular complexes.
Adres publiczny
https://doi.org/10.1016/j.cplett.2011.08.060