Quantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichloride
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Date
2022-02-14
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Taylor and Francis
Abstract
The cluster ions SrCl−
3 , Sr2Cl+
3 , Sr3Cl+
5 , Sr4Cl+
7 and Sr5Cl+
9 that were detected earlier in vapour over
strontium dichloride at high temperatures ranging from 1100 to 1500 K have been studied theo retically. The equilibrium geometrical properties, vibrational spectra and thermodynamic properties
were investigated by using the DFT, MP2 and MP4 methods. From the alternative structures consid ered, it was observed that the ions SrCl−
3 , Sr2Cl+
3 , Sr3Cl+
5 and Sr5Cl+
9 correspond to D3h symmetry
and Sr4Cl+
7 corresponds to C2v configuration, no isomers were identified for all cluster ions from the
considered alternative structures. The enthalpies of formation, fHo(0) of the cluster ions were deter mined (in kJ mol–1): −994 ± 3 (SrCl−
3 ), −410 ± 12 (Sr2Cl+
3 ), −1202 ± 16 (Sr3Cl+
5 ), −1962 ± 27
and −2718 ± 20.
Description
Keywords
DFT, MP2, MP4, geometrical properties, thermodynamic properties