Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 −4 clusters in K2CrO4 : Mn6 + crystal. (17th December 2017)

• Record Type: Journal Article
• Authors: Wang, Ning; Xie, Linhua
• Is Part Of: Molecular physics. Volume 115:Number 24(2017)
• Page Start: 3172
• Page End: 3177
• Publication Date: 2017-12-17
• Subjects: The spin-Hamiltonian parameters -- the absorption spectrum -- the crystal field mechanism -- the charge-transfer mechanism -- K2CrO4 : Mn6 +; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1356476
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: In this paper, the spin-Hamiltonian parameters ( g factors g x, g y, g z and hyperfine structure constants A A x, A y, A z ) and the absorption spectrum of K2 CrO4 : Mn 6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn 6 + ions in orthorhombic clusters with the ground state . Abstract :