Ab initio one-electron property calculations II: Molecules C3H6O, C4H6O and C3H6SBrouckère, G. D. & Broer, R., 1981, In : Molecular Physics. 43, 5, p. 1139-1150 12 p.
Research output: Contribution to journal › Article › Academic › peer-review
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O and C3H6S and the expectation values of the following observables have been derived: electronic potential, dipole, quadrupole, octupole moments, diamagnetic susceptibility, second moments, second moment anisotropies of the charge distribution, electric field, electric field gradient, diamagnetic shielding and nuclear quadrupole coupling constant. Extended basis sets including d-type polarization functions have been used throughout. Excellent agreement with experiment is obtained.
|Number of pages||12|
|Publication status||Published - 1981|