First-order properties and Buckingham birefringence of N₂O and OCS - A computational (re)investigation

摘要

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.View full textDownload full textKeywordsfirst-order properties, dipole moments, quadrupole moments, electric-field-gradient birefringenceRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.709284