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Ab initio study of the electric-field-gradient-induced birefringence of a polar molecule: CO

✍ Scribed by Rizzo, Antonio; Coriani, Sonia; Halkier, Asger; Hättig, Christof


Book ID
121833128
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
298 KB
Volume
113
Category
Article
ISSN
0021-9606

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The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.