Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride

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dc.contributor.author Pogrebnoi, Alexander M.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Kudin, Lev S.
dc.contributor.author Tuyizere, Sarathiel
dc.date.accessioned 2020-03-11T10:21:05Z
dc.date.available 2020-03-11T10:21:05Z
dc.date.issued 2013-03-13
dc.identifier.uri https://doi.org/10.1080/00268976.2013.776711
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/631
dc.description This research article published by Taylor &Francis Online, 2013 en_US
dc.description.abstract Geometrical structure, vibration spectra, and enthalpies of dissociation have been investigated for the ions BaCl3−, Ba2Cl3+, Ba3Cl5+, and Ba4Cl7+ which were detected earlier in the saturated vapour over BaCl2. Quantum chemical methods of density functional theory, the second and the fourth order Møller–Plesset perturbation theory have been applied. The effective core potential with cc-pVTZ basis set for barium atom and two full-electron basis sets including the diffuse and polarised basis functions for chlorine atom were used. The effect of the basis set size and the computation method on the results was analysed. According to the results, all the ions possess the compact shaped structure. The equilibrium geometrical structures were found as follows: the planar D3h for BaCl3−, triple bridged bipyramidal D3h for Ba2Cl3+, hexabridged D3h for Ba3Cl5+, and septuple bridged C2v for Ba4Cl7+. For positive ions, the different isomeric structures were considered, but no isomers for these ions have been found. The geometrical parameters and vibration frequencies were utilised for computing of thermodynamic functions of the ions, and then the thermodynamic functions were used for the treatment of the experimental mass spectrometric data. The enthalpies of formation ΔfH°(0 K) of the ions were determined (in kJ/mol): −994 ± 6 (BaCl3−), −481 ± 10 (Ba2Cl3+), −1276 ± 14 (Ba3Cl5+), −2048 ± 35 (Ba4Cl7+). en_US
dc.language.iso en en_US
dc.publisher Taylor & Francis online en_US
dc.subject barium chloride en_US
dc.subject positive and negative cluster ions en_US
dc.subject quantum mechanical calculations en_US
dc.subject frequencies of vibrations en_US
dc.subject enthalpy of dissociation en_US
dc.subject enthalpy of formation en_US
dc.title Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride en_US
dc.type Article en_US

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