Ab Initio post-Hartree Fock Research Articles

Molecular structures and vibrational spectra of selenoformaldehyde and its thio- and oxo-analogs by ab initio post-Hartree—Fock study

Ab initio post-Hartree—Fock calculations were carried out on H 2CSe, H 2CS and H 2CO. Equilibrium geometries, harmonic frequencies and integrated intensities were calculated at the MP2 level using valence double-zeta (d, p) basis set on H, C, O and S, and Huzinaga valence triple-zeta (d) basis set on selenium, respectively. Predicted geometrical parameters, dipole moments and vibrational frequencies compare well with the available experimental data. The harmonic vibrational frequencies ν 1 and ν 5 calculated for selenoformaldehyde which are still experimentally elusive may be helpful in further experimental studies on this species.