Structure of (SiO)2: A Comparison between (AlF)2, (SiO)2, and (PN)2. Matrix Infrared Investigation and ab Initio Calculation

Article abstract of DOI:10.1021/ja00195a008

The structure of dimeric SiO is reexamined by a study of the IR spectra of the matrix-isolated species.Spectra of isotopomers from experiments with 29Si- and 18O-enriched samples are discussed with the help of normal-coordinate analysis.The results are in line with data of the geometrical and electronic structure obtained by ab initio SCF calculations.The dimerization energy calculated by quantum chemical methods agrees well with experimental data, which have been recalculated.With the help of additional ab initio calculations on the isoelectronic species PN and AlF, interesting correlations between their tendency toward dimerization can be obtained.Structural data of SiO are compared with the analogous ones of similar molecules (e.g., BF).