Molecular structures and vibrational spectra of selenoketene and its thio- and oxo-analogs by second-order Møller—Plesset theory

✍ Scribed by Jerzy Leszczyński; Jósef S. Kwiatkowski

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 398 KB
• Volume: 201
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85037-o

✦ Synopsis

Ab initio second-order Msller-Plesset calculations were carried out on ketene and its thio-and seleno-analogs. Equilibrium geometries of the species were located at the MP2 level using a triple-c valence basis set with d and p polarization functions (TZP). The predicted molecular parameters, dipole moments, and rotational constants agree well with the available experimental data. IR harmonic vibrational frequencies and intensities calculated at the MP2/TZP level for ketene and thioketene agree well with their experimental 1R parameters. Thus the same level of prediction for selenoketene presumably furnishes accurate theoretical data to assist experimental studies on its elusive spectrum.