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Scaled Quantum Mechanical Force Fields for the Peroxynitrates. II. Fluorocarbonyl Peroxynitrate and Chlorocarbonyl Peroxynitrate.
Author(s) -
Coronel Angelina C.,
Fernández Lis E.,
Varetti Eduardo L.
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900518
Subject(s) - force field (fiction) , force constant , density functional theory , quantum , physics , classical mechanics , internal forces , quantum chemical , quantum mechanics , atomic physics , molecule , engineering , structural engineering
The vibrational properties of fluorocarbonyl peroxynitrate, FC(O)OONO 2 and chlorocarbonyl peroxynitrate, ClC(O)OONO 2 were studied by means of density functional theory (DFT) methods. The obtained results served to revise the reported experimental spectra and their corresponding assignments. Subsequently, the revised data were used in the definition of scaled quantum mechanics (SQM) force fields for these peroxynitrates. A set of internal force constants was also calculated from such force fields.