Počet záznamů: 1
Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO
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SYSNO ASEP 0348587 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO Tvůrce(i) Polák, Rudolf (UFCH-W)
Fišer, J. (CZ)Zdroj.dok. Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 375, č. 1 (2010), s. 85-91Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova nitroxyl ; HNO ; nitrosomethane Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281706200011 DOI 10.1016/j.chemphys.2010.07.026 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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