Abstract
The indirect spin–spin coupling constants have been calculated by means of the linear response MCSCF method for the three stationary points of the (NH 3) 2 dimer. The obtained intermolecular coupling constants and the dimerization-induced changes of the intramolecular coupling constants are compared with the results for the (HF) 2 and (H 2O) 2 complexes and discussed as parameters of the hydrogen bond. The best correlation with the strength of the X–H⋯Y hydrogen bond is exhibited by the dimerization-induced change in the reduced intramolecular 1K (XH) coupling. The reduced hydrogen-bond-transmitted 1 h K (YH) coupling constant also correlates to some extent with the interaction energy. No correlation with the interaction energy has been found for the reduced 2 h K( XY) coupling constant. The intermolecular coupling constants in (NH 3) 2 seem to be determined primarily by the internuclear distances.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
