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Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO
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SYSNO ASEP 0348587 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO Author(s) Polák, Rudolf (UFCH-W)
Fišer, J. (CZ)Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 375, č. 1 (2010), s. 85-91Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords nitroxyl ; HNO ; nitrosomethane Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281706200011 DOI 10.1016/j.chemphys.2010.07.026 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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