Foundations of the LRESC model for response properties and some applications

AUCAR, GUSTAVO A.; MELO, JUAN I.; AUCAR, IGNACIO AGUSTÍN; MALDONADO, ALEJANDRO F.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Año: 2017 vol. 118 p. 1 - 32

0020-7608

Relativistic effects on molecular properties can be as large, or even larger, than the usual nonrelativistic effects when heavy-atom containing molecules are involved. Fundamentals and some applications of the LRESC model to response properties are shown. This analysis include: (i) the underlying electronic mechanisms, (ii) their core- and ligand-dependence, (iii) the size of effects different of the spin-orbit ones, and (iv) the relativistic generalization of previously known nonrelativistic relationships among response properties.