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ČeštinaEnglish

Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F10%3A10057425" target="_blank" >RIV/00216208:11310/10:10057425 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388955:_____/10:00348587

  • Result on the web

    —

  • DOI - Digital Object Identifier

    —

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO

  • Original language description

    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. All rights reserved.

  • Czech name

    —

  • Czech description

    —

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

    —

Result continuities

  • Project

    —

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2010

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Chemical Physics

  • ISSN

    0301-0104

  • e-ISSN

    —

  • Volume of the periodical

    375

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

    —

  • UT code for WoS article

    000281706200011

  • EID of the result in the Scopus database

    —

Similar results(10)

The Revibrational Dependence of the 14N Nuclear Quadrupole Coupling Constants in the X2.SIGMA.+ and B2.SIGMA.+ States of CN from the Multireference Cl Approach.Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ionsA CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2.