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Electron Spin Resonance(ESR)Spectroscopy of the Transition-metal Complexes and Clusters I.Systematic Investigations of Real-and Complex-Orbital Methods for Calculating the d-Orbital Energies of a Low-spin(S=1/2)nd^5(t_2~5,~2T_2)(n=3

Electron Spin Resonance (ESR) Spectroscopy of the Transition metal Complexes and Clusters I. Systematic Investigations of Real and Complex Orbital Methods for Calculating the d Orbital Energies of a Low spin( S =1/2) nd 5(t 5 2
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摘要 On the basis of the first paper’s theoretical derivations and concrete instance calculations of the energies of the d orbitals for a low spin ( S =1/2) nd 5(t 2 5, 2T 2)(n =3, 4, 5) system, the major results reported in this paper contain the following two respects: explicit relationships between the coefficients of the real and complex Kramers doublets have been derived by using two types of the expressions of the principal components of the g tensors in real and complex orbital representations obtained in the first paper; the use of these relationships of the real and complex orbital coefficients has carried out a series of mathematical demonstrations on the agreement of the real and complex orbital methods . On the basis of the first paper’s theoretical derivations and concrete instance calculations of the energies of the d orbitals for a low spin ( S =1/2) nd 5(t 2 5, 2T 2)(n =3, 4, 5) system, the major results reported in this paper contain the following two respects: explicit relationships between the coefficients of the real and complex Kramers doublets have been derived by using two types of the expressions of the principal components of the g tensors in real and complex orbital representations obtained in the first paper; the use of these relationships of the real and complex orbital coefficients has carried out a series of mathematical demonstrations on the agreement of the real and complex orbital methods .
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 1999年第2期61-65,共5页 结构化学(英文)
关键词 ESR transition metal complexes and clusters low spin d 5 systems ESR transition metal complexes and clusters low spin d 5 systems
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