ELFT HÍRADÓ

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SZFI SeminarTemleitner LászlóWigner RCP SZFIA generalized scheme for 
characterizing orientational correlations in condensed phases of high 
symmetry molecules: SF6 and C60Tuesday, 12 April 2022, 10:00, Bldg 1, 
auditorium,  
https://wigner-hu.zoom.us/j/85172368809?pwd=MXJxWllYV0FkdGcreFlacHlmV1BRQT09  
 Meeting ID: 851 7236 8809  Passcode: 508906The orientational correlation 
scheme introduced earlier for tetrahedral molecules [1] is extended [2] for 
being able to classify orientational correlations between pairs of high 
symmetry molecules. While in the original algorithm a given orientation of a 
pair of tetrahedral molecules is characterized unambiguously by the number of 
ligand atoms that can be found between two planes that contain each centre 
and are perpendicular to the centre-centre connecting line, in the 
generalized algorithm, the planes are replaced by cones, whose apex angles 
are set according to the symmetry of each molecule. The applicability of the 
method is demonstrated in the room temperature crystalline structure of the 
C60 molecules (representing the icosahedral symmetry) and the 
octahedral-shaped SF6 molecule in a wide range of phases (gaseous, 
supercritical fluid, liquid and plastic crystalline) using classical 
molecular dynamics.References:[1] R. Rey: "Quantitative characterization of 
orientational order in liquid carbon tetrachloride", J. Chem. Phys., 126 
(2007) 164506.[2] L. Temleitner: "A generalized scheme for characterizing 
orientational correlations in condensed phases of high symmetry molecules: 
SF6 and C60", J. Mol. Liq., 341 (2021) 116916. Minden érdeklődőt 
szívesen látunk! - Everyone is welcome to attend.Róbert 
Juhászsem-admin AT szfki.hu