Theoretical study of electric field gradients at nitrogen nuclei in HNO,CH3NO and C2H3NO |
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| Authors: | R. Polá k,J. Fi&scaron er |
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| Affiliation: | 1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 182 23 Prague 8, Czech Republic;2. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 2030, 128 40 Prague 2, Czech Republic |
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| 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 pσ and pπ 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 14N 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. |
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| Keywords: | Nitroxyl HNO Nitrosomethane CH3NO Nitrosoethylene C2H3NO Electric field gradient 14N quadrupole coupling constant Electric dipole moment Equilibrium structure |
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