Nuclear spin-rotation constant

Documentation on the relativistic calculation of nuclear spin-rotation constant (SR).


... in preparation ...

Ready-to-use inputs

... in preparation ...


Malkin, E., Komorovsky, S., Repisky, M., Demissie, T.B., Ruud, K.,
The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding
J. Phys. Chem. Lett. 4, 459-463 (2013).

Komorovsky, S., Repisky, M., Malkin, E., Demissie, T.B., Ruud, K.,
Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin−Rotation Constants: Relativistic Effects in p‐Block Hydrides
J. Chem. Theory Comput. 11, 3729-3739 (2015).

Program Reference

ReSpect 5.0.1 (2018), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (see

Latest Posts

Latest Publications

Our Contacts

Hylleraas Centre, Dept. of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway