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

被引：6

作者：

RIBBING, C ^{[1
]}

ODELIUS, M ^{[1
]}

KOWALEWSKI, J ^{[1
]}

PETTERSSON, L ^{[1
]}

机构：

[1] UNIV STOCKHOLM,DEPT THEORET PHYS,S-11346 STOCKHOLM,SWEDEN

来源：

THEORETICA CHIMICA ACTA | 1994年 / 87卷 / 4-5期

关键词：

BIS(AQUO) BIS(MALONATO) NICKEL(II); ROUND STATE TRIPLET; SPLITTINGS; SPIN-ORBIT COUPLING;

D O I：

10.1007/BF01113386

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple non-empirical method is applied to calculate the splittings of the ground state triplet, caused by the spin-orbit coupling, in bis(aquo) bis(malonato) nickel(II), allowing for a certain geometry variation. The calculations yield splittings on the order of 10-20 cm(-1) The comparison of exact (within model) and second-order perturbation theory calculations indicate that the spin Hamiltonian formalism is valid. The implications of the results for the theory of nuclear spin relaxation in paramagnetic complexes in solution are discussed.

引用

页码：307 / 312

页数：6

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