A Theoretical Study for Spectra of CoF6n-(n=2,3,4) Complexes

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (2): 244.

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A Theoretical Study for Spectra of CoF₆^n-(n=2,3,4) Complexes

LIU Han-Xing¹, LI Bo-Fu², SUN Jia-Zhong²

1. Advanced Materials Research Institute, Wuhan University of Technology Wuhan, 430070;
2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1993-03-23 Revised:1993-09-07 Online:1994-02-24 Published:1994-02-24

Abstract

Abstract: By combining irreducible tensor method with MS-X_a, a new procedure for solving many-electron Schrodinger equation of transition-metal complexes is proposed.As the application, the procedure was employed to calculate the excitation energy of d-d transition state of complexes CoF₆^n-(n=2,3,4).The mean-square root deviation between theoretical and experimental results is about 2×10³cm^-1.The influence of the overlapping term in MS-X_a.equation on the one-electron and many-electron properties is analyzed.

Key words: MS-X_a method, Irreducible tensor method, Transition-metal complex, Spectra

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LIU Han-Xing, LI Bo-Fu, SUN Jia-Zhong. A Theoretical Study for Spectra of CoF₆^n-(n=2,3,4) Complexes[J]. Chem. J. Chinese Universities, 1994, 15(2): 244.

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A Theoretical Study for Spectra of CoF₆^n-(n=2,3,4) Complexes

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