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Nuclear quadrupole moments for 27Al and 69Ga derived from four-component molecular coupled cluster calculations (2001)

Pernpointner, Markus ; Visscher, Lucas

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 114 (2001), S. 10389-10395

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: In this work we investigate different approaches for calculating electric field gradients in order to provide accurate theoretical values for the nuclear quadrupole moments (NQM) for aluminum and gallium. Electron correlation is included in a fully four-component framework at the CCSD(T) level. The resulting NQM for 27Al (146.0±0.4 mb) is in good agreement with earlier work, while the value for 69Ga (171±2 mb) is higher than suggested on basis of previous molecular calculations. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1374576

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