Cooperative effects in blue-shifted hydrogen bonded cluster of from first principles simulations

Autor:	S.M. Melikova, Aleksander Koll, Pawel Rodziewicz, K.S. Rutkowski
Rok vydání:	2009
Předmět:	Hydrogen Anharmonicity Binding energy General Physics and Astronomy chemistry.chemical_element Spectral line Molecular dynamics chemistry Physical chemistry Molecule Physical and Theoretical Chemistry Atomic physics Molecular beam Helium
Zdroj:	Chemical Physics. 361:129-136
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2009.05.017
Popis:	Ab initio molecular dynamics technique has been used to estimate the structural, electronic and vibrational properties of the blue-shifted hydrogen bonded CF 3 H ⋯ ( HF ) 1 ⩽ n ⩽ 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 of CF 3 H ⋯ ( HF ) 2 and CF 3 H ⋯ ( HF ) 3 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 CF 3 H ⋯ ( HF ) 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::578a388bc56f870174ecdca65c777954 https://doi.org/10.1016/j.chemphys.2009.05.017 Zobrazit plný text záznamu Full Text from ScienceDirect