Repozytorium
Wyszukaj
Kolekcje
Inne
Cooperative effects in blue-shifted hydrogen bonded cluster of CF3H···(HF)1≤η≤3 sub>from first principles simulations.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
361
Strony
129-136
DOI
10.1016/j.chemphys.2009.05.017
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Ab initio molecular dynamics technique has been used to estimate the structural, electronic and vibrational properties of the blue-shifted hydrogen bonded CF3H···(HF)1≤η≤3 complexes. Different reaction pathways and aggregation products have been studied as a function of temperature. The self-aggregation of HF molecules and the formation CF3H···(HF)1≤η≤3 of and cyclic structures have been found at the temperature of 50 K. The estimated energetic cooperative effects stabilize these structures even at higher temperature which is not the case in the CF3H···(HF)1≤η≤3 complex. The structural cooperative effects manifest in the (HF)2-3 chain formation which size determines the binding energy. The anharmonic spectra obtained from molecular dynamics simulations show the pronounced vibrational cooperative effects and might support future low temperature experiments utilizing molecular beam, supersonic jet or ultracold Helium droplet technique.
Słowa kluczowe
Conventional and improper hydrogen bonds, Cooperative effects, Density functional calculations, Molecular dynamics
Adres publiczny
https://doi.org/10.1016/j.chemphys.2009.05.017
Strona internetowa wydawcy
Podobne publikacje
Vibrational spectroscopic, optical and thermal properties of a hybride pyridazine perchlorate complex : an experimental and theoretical study.
Podsiadła D., Czupiński Olaf, Rospenk Maria, Czapla Zbigniew
Structure of isothiocyanic acid dimers. Theoretical and FTIR matrix isolation studies.
Krupa Justyna, Wierzejewska Maria