Browsing Research Articles [LISBE] by Subject "relative concentration"

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Molecular clusters Cs3X3 and Cs4X4 (X = Br, I): Quantum chemical study of structure and thermodynamic properties

Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Cogent OA, 2016-05-11)

The properties of trimer Cs3X3 and tetramer Cs4X4 (X = Br, I) molecules have been studied using DFT with B3LYP5 functional and MP2 and MP4 methods. Two equilibrium geometrical structures of trimers, hexagonal (D3 h) and ...