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J-GLOBAL ID：201702233177164080   Reference number：17A1494363

Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties

二よう化バリウム上の蒸気中のイオン種:構造と熱力学的性質の量子化学的研究【Powered by NICT】

Author (4)： Jacob Fortunatus (Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P.O. Box 447, Nelson Mandela Rd, Tengeru, Arusha, Tanzania) ,  Jacob Fortunatus (Department of Chemistry, University of Dar es Salaam, Tanzania) ,  Pogrebnaya Tatiana P. (Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P.O. Box 447, Nelson Mandela Rd, Tengeru, Arusha, Tanzania) ,  Pogrebnoi Alexander M. (Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P.O. Box 447, Nelson Mandela Rd, Tengeru, Arusha, Tanzania)
Material： Computational & Theoretical Chemistry  (Computational and Theoretical Chemistry)
Volume： 1117  Page： 196-206  Publication year： 2017 
JST Material Number： W2300A  ISSN： 2210-271X  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： The cluster ions Ba<sub>2</sub...

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Thesaurus term： *thermodynamic property ,  enthalpy ,  mass spectrometry ,  density functional method ,  *quantum chemistry ,  heat of formation ,  saturated vapor ,  *barium iodide ,  perturbation theory ,  cluster ion ,  valence electron ,  ion-molecule reaction ,  high temperature ,  basis set ,  *ion species

Author keywords (8)： Cluster ions ,  Geometrical structure ,  Vibrational spectra ,  Barium diiodide ,  Enthalpies of formation ,  Thermodynamic functions ,  DFT ,  MP2 and MP4

JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Physical chemistry in general  (CB01010X)

Terms in the title (6)： よう化バリウム ,  蒸気 ,  イオン種 ,  熱力学的性質 ,  量子化学 ,  研究