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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 ASEP 0342272 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Thermal 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 Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 132, č. 11 (2010), s. 114305Number of pages 15 s. Language eng - English Country US - United States Keywords ab initio calculations ; ammonia ; bond lengths Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA401870702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000275825500026 DOI 10.1063/1.3359850 Annotation Analytic 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. 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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