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Car-Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
477
Strony
249-254
DOI
10.1016/j.cplett.2009.07.010
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Acetic acid monomer, dimer and its deuterated analogue have been studied using ab initio Car–Parrinello molecular dynamics (CPMD). Full geometry optimization has been carried out in the gas phase in order to obtain minimum structures and hydrogen bonding properties. The results show a good agreement with the available experimental data. Infrared spectrum has been calculated and comparative vibrational analysis has been performed. CPMD vibrational results appear to be in a qualitative agreement with the experimental ones.
Adres publiczny
https://doi.org/10.1016/j.cplett.2009.07.010
Strona internetowa wydawcy
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