Ab initio one-electron property calculations: I Molecules COF2, SO2F2, SOF2

G. de Brouckère, R. Broer, W.C. Nieuwpoort, G. Berthier

OnderzoeksoutputAcademicpeer review

9 Citaten (Scopus)

Samenvatting

A series of one-electron properties, i.e. dipole, quadrupole, octupole moments, diamagnetic susceptibility, second moments and second moment anisotropies of charge distribution, electric field, electric field gradient, diamagnetic shielding, nuclear quadrupole coupling constant, have been obtained by ab initio S.C.F. calculations for the molecules COF2, SO2F2 and SOF2. The effect of the size of the gaussian basis sets, including d-type polarization functions, as well as the contraction schemes on the latter properties have been studied for the COF2 molecule. This study enables us to determine the basis giving the best results as compared to experiment. With this basis the calculations have been extended to the properties of the molecules SO2F2 and SOF2. Good overall agreement with experiment is obtained.
Originele taal-2English
Pagina's (van-tot)729-745
Aantal pagina's17
TijdschriftMolecular Physics
Volume41
Nummer van het tijdschrift4
DOI's
StatusPublished - 1980

Citeer dit