Abstract
Electric field gradients (EFGs) at the nitrogen nuclei of nitroxyl, nitrosomethane and nitrosoethylene were calculated by employing the complete-active-space self-consistent field (CASSCF), internally contracted multireference configuration interaction (icMRCI) and single-configuration coupled-cluster (CC) methods with correlation-consistent basis sets at the levels of attainable accuracy. Changes in the p sigma and p pi atomic orbital populations were used to rationalize the differences between the N EFG tensor components related to the nitroso compound and separate nitric oxide.
Calculated N-14 nuclear quadrupole coupling constants were found in reasonable accord with experimental values. Comparison of electric dipole moments and potential energy characteristics with external values served to testify to good overall quality of the wave functions used in our calculations. (C) 2010 Elsevier B.V.
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