Transmission of the spin-spin coupling constants through hydrogen bonds in ammonia clusters

Jesús San Fabián, Salama Omar and José M. García de la Vega
Additional contact information
Jesús San Fabián: Departamento de Química Física Aplicada, Universidad Autónoma de Madrid
Salama Omar: Departamento de Química Física Aplicada, Universidad Autónoma de Madrid
José M. García de la Vega: Departamento de Química Física Aplicada, Universidad Autónoma de Madrid

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-11

Abstract: Abstract Spin-spin coupling constants are reported using six ab initio and fifteen DFT methods for dimers and larger clusters of ammonia. An analysis of components (Fermi contact, spin dipole, paramagnetic spin-orbit, and diamagnetic spin-orbit) of more relevant coupling constants 1JNH′, 1hJNH′ and 2hJNN has been carried out. Fermi contact is the dominant term in the total value for all constants. For dimers, a relationship between the addition of direct and intermolecular coupling constants gives the direct constants of monomer. From the comparison of all ab initio and DFT methods for dimers, SOPPA(CCSD) and S55VWN5 methods are, respectively, more reliable taking into account their accuracy and the computing time. Both methods are employed for the analysis of the transmission of coupling constants through the hydrogen bond for ammonia clusters. A linear relation between the intermolecular constants 1hJNH′ and the length of the hydrogen bond is found.

Date: 2018
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2018-90118-5 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-90118-5

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2018-90118-5

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().