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A systematic ab initio study of the group V trihalides MX 3 and pentahalides MX 5 ( M = PBi, X = FI)
Author(s) -
Breidung Jürgen,
Thiel Walter
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130208
Subject(s) - pseudorotation , ab initio , dipole , valence (chemistry) , chemistry , atomic physics , computational chemistry , infrared , molecule , molecular physics , physics , quantum mechanics , organic chemistry
Ab initio calculations using effective core potentials and polarized split‐valence basis sets are reported for the title compounds. The calculated geometries, vibrational frequencies, infrared intensities, harmonic force fields, dipole moments, relative energies, and barriers to pseudorotation are compared with the available experimental data for the known molecules. Predictions are made for those pentahalides that are still unknown. Trends in the calculated properties are identified and discussed.