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.
S. Coriani, C. Puzzarini, A. Rizzo (2012). First-order properties and Buckingham birefringence of N2O and OCS – A computational (re)investigation. MOLECULAR PHYSICS, 110, 2543-2555 [10.1080/00268976.2012.709284].
First-order properties and Buckingham birefringence of N2O and OCS – A computational (re)investigation
PUZZARINI, CRISTINA;
2012
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
