The minimum polarizability principle for spin states

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Swart, Marcel^{a; b; *}

Affiliations: [a] Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain | [b] Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain

Correspondence: [*] Corresponding author. E-mail: [email protected]

Abstract: The principle of minimum polarizability (MPP) has been investigated for the spin states of several transition metal complexes, using methods (OPBE, SSB-D) that are reliable for providing spin-state energies. For all complexes studied, these functionals indeed provide the same ground-state with similar spin-state splittings. The corresponding polarizabilities for each of the spin states however show that there is no correlation between the spin-state energy and its polarizability. Hence, the stability of a given spin-state can not be deduced from its polarizability value, leading to yet another breakdown of the MPP principle.

Keywords: Density functional theory, polarizability, spin states

DOI: 10.3233/JCM-2010-0347

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 609-614, 2010