Ab initio one-electron property calculations III. Pentacyclic molecules: III. Pentacyclic molecules: C5H6, C4H5N, C4H4O, C4H4S, C4H6S

Brouckère, G. D., Nieuwpoort, W. C., Broer, R. & Berthier, G., 1982, In : Molecular Physics. 45, 3, p. 649-661 13 p.

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  • G. de Brouckère
  • W.C. Nieuwpoort
  • R. Broer
  • G. Berthier
A set of ab initio SCF calculations of one-electron observables has been derived for a series of pentacyclic molecules, that is C5H6, C4H5N, C4H4O, C4H4S and C4H6S, as well as for the molecules CS and H2S. A comparison of measured and calculated properties for CS and C4H4S as well as for H2S and C4H6S shows interesting common trends. For the measured properties, that is dipole and quadrupole moments, diamagnetic susceptibilities, second moment anisotropies, the theoretical results are in quite reasonable agreement with observation throughout the series except for the dipole moment of C4H4S. The latter is shown to be very sensitive to the nature of the basis set and the theoretical discrepancy at the SCF level is demonstrated to be due to the nature of the S-C bonds in thiophene. Correlation effects are likely to be important for this observable and an estimate of these made by means of existing CI calculations on the dipole moment of CS leads to a theoretical moment for thiophene in good agreement with the measured quantity. Unmeasured one-electron properties have been derived as well for the above pentacyclic molecules, namely the potentials, electric fields, electric field gradients, nuclear quadrupole coupling constants, diamagnetic shieldings and octupole moments. The theoretical tensorial components of the nuclear quadrupole coupling constant for C4H6S are rather close to those for H2S and the latter agree quite well with their experimental counterparts.
Original languageEnglish
Pages (from-to)649-661
Number of pages13
JournalMolecular Physics
Issue number3
Publication statusPublished - 1982

ID: 14459319