Manninen Pekka, Vaara Juha, Ruud Kenneth
Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki, Helsinki, Finland.
J Chem Phys. 2004 Jul 15;121(3):1258-65. doi: 10.1063/1.1759321.
We carry out a complete treatment of the leading-order relativistic one-electron contributions, arising from the Breit-Pauli Hamiltonian, to the g-tensor of electron spin resonance spectroscopy. We classify the different terms and discuss their interpretation as well as give numerical ab initio estimates for the F2(-), Cl2(-), Br2(-), and I2(-) series, using analytical response theory calculations with a multiconfigurational self-consistent field reference state. The results are compared to available experimental data. (c) 2004 American Institute of Physics
