TY - JOUR
T1 - Ab initio one-electron property calculations II
T2 - Molecules C3H6O, C4H6O and C3H6S
AU - Brouckère, G. de
AU - Broer, R.
N1 - Relation: http://www.rug.nl/scheikunde/
date_submitted:2006
Rights: University of Groningen. Materials Science Centre
PY - 1981
Y1 - 1981
N2 - 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.
AB - 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.
U2 - 10.1080/00268978100101921
DO - 10.1080/00268978100101921
M3 - Article
SN - 0026-8976
VL - 43
SP - 1139
EP - 1150
JO - Molecular Physics
JF - Molecular Physics
IS - 5
ER -