Cluster ions in saturated vapor over barium difluoride: Structure and thermodynamic properties
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Date
2016-07-16
Journal Title
Journal ISSN
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Publisher
Elsevier
Abstract
Different cluster ions detected earlier in saturated vapor over barium fluoride have been studied here the oretically. The equilibrium geometrical parameters and vibrational spectra were obtained for the ions BaF3 , Ba2F3+, Ba3F5+, Ba4F7+, and Ba5F9+
. The DFT/B3P86 and MP2 methods were implemented with theTZVP basis sets including the diffuse and polarized basis functions. Along with cluster ions, the dimer molecule Ba2F4 properties were examined; the existence of isomeric forms was confirmed and the rela tive concentration of the isomers was evaluated. The enthalpies of ion molecular reactions were obtained both theoretically and based on experimental data. The enthalpies of formation DfHo(0) of the specieswere determined (in kJ mol 1): 1356 ± 4 (BaF3 ); 1039 ± 12 (Ba2F3+); 2179 ± 16 (Ba3F5+); 3277 ± 35(Ba4F7+); 4316 ± 22 (Ba5F9+); 1859 ± 7 (Ba2F4).
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Keywords
Barium difluoride, Cluster ions, DFT, MP2, MP4, Geometrical structure, Vibrational spectra, Enthalpy of ion molecular reactions, Enthalpy of formation, Thermodynamic functions