Prompted by recent experimental reinvestigations of the Buckingham birefringence of CO, CO2, OCS and N2O, we have carried out our own reinvestigation of the relevant first- and second-order properties entering the electric-field-gradient-induced birefringence effect of N2O and OCS by means of state-of-the-art quantum chemical methods. The computed and experimentally derived results remain at significant variance, also in consequence of a remarkable disagreement between the ab initio and the experimental values of the quadrupole moment relative to the centre of the nuclear masses.
First-order properties and Buckingham birefringence of N2O and OCS – A computational (re)investigation
CORIANI, Sonia;
2012-01-01
Abstract
Prompted by recent experimental reinvestigations of the Buckingham birefringence of CO, CO2, OCS and N2O, we have carried out our own reinvestigation of the relevant first- and second-order properties entering the electric-field-gradient-induced birefringence effect of N2O and OCS by means of state-of-the-art quantum chemical methods. The computed and experimentally derived results remain at significant variance, also in consequence of a remarkable disagreement between the ab initio and the experimental values of the quadrupole moment relative to the centre of the nuclear masses.File in questo prodotto:
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