SIMPLE NONEMPIRICAL CALCULATIONS OF THE ZERO-FIELD SPLITTING IN BIS(AQUO) BIS(MALONATO) NICKEL(II)

Authors
RIBBING C ODELIUS M KOWALEWSKI J PETTERSSON L
Citation
C. Ribbing et al., SIMPLE NONEMPIRICAL CALCULATIONS OF THE ZERO-FIELD SPLITTING IN BIS(AQUO) BIS(MALONATO) NICKEL(II), Theoretica Chimica Acta, 87(4-5), 1994, pp. 307-312
Citations number
17
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
87
Issue
4-5
Year of publication
1994
Pages
307 - 312
Database
ISI
SICI code
0040-5744(1994)87:4-5<307:SNCOTZ>2.0.ZU;2-J
Abstract
A simple non-empirical method is applied to calculate the splittings o f the ground state triplet, caused by the spin-orbit coupling, in bis( aquo) bis(malonato) nickel(II), allowing for a certain geometry variat ion. The calculations yield splittings on the order of 10-20 cm(-1) Th e comparison of exact (within model) and second-order perturbation the ory calculations indicate that the spin Hamiltonian formalism is valid . The implications of the results for the theory of nuclear spin relax ation in paramagnetic complexes in solution are discussed.