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Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

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    SYSNO ASEP0342272
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleThermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode
    Author(s) Yachmenev, A. (DE)
    Yurchenko, S. N. (DE)
    Paidarová, Ivana (UFCH-W) RID, ORCID
    Jensen, P. (DE)
    Thiel, W. (DE)
    Sauer, S. P. A. (DK)
    Source TitleJournal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
    Roč. 132, č. 11 (2010), s. 114305
    Number of pages15 s.
    Languageeng - English
    CountryUS - United States
    Keywordsab initio calculations ; ammonia ; bond lengths
    Subject RIVCF - Physical ; Theoretical Chemistry
    R&D ProjectsIAA401870702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
    CEZAV0Z40400503 - UFCH-W (2005-2011)
    UT WOS000275825500026
    DOI10.1063/1.3359850
    AnnotationAnalytic internal-coordinate representations are reported for two accurate ab initio spin-spin coupling surfaces of the ammonia molecule, (1)J (N-15,H) and (2)J(H,H). Calculations were carried out at the level of the second-order polarization propagator approximation involving coupled-cluster singles and doubles amplitudes (CCSD) and using a large specialized basis set, for a total of 841 different geometries corresponding to 2523 distinct points on the (1)J (N-15,H) and (2)J(H,H) surfaces. The results were fitted to power series expansions truncated after the fourth-order terms. While the one-bond nitrogen-hydrogen coupling depends more on the internuclear distance, the geminal hydrogen-hydrogen coupling exhibits a pronounced dependence on the bond angle.
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2011
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