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Citation: Liu Han-Xing, Li Bo-Fu, Sun Jia-Zhong. Study on Electronic Structure and d-d Excited Energies of Cr³⁺ Complexes[J]. Acta Physico-Chimica Sinica, ;1994, 10(11): 978-985. doi: 10.3866/PKU.WHXB19941104 shu

Study on Electronic Structure and d-d Excited Energies of Cr³⁺ Complexes

1.
Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070

Received Date: 28 September 1993
Available Online: 15 November 1994

A new way is developed for calculating the d-d excited energies by resolving many-electron Schrodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MSXα equation on the electronic structure and d-d excited spectra of Cr3+ complexes are discussed.
- MS-Xα,
- Irreducible tensor method,
- Transition-metal complex,
- d-d Transition energy
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沈阳化工大学材料科学与工程学院沈阳 110142

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Study on Electronic Structure and d-d Excited Energies of Cr3+ Complexes

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通讯作者: 陈斌, bchen63@163.com

Study on Electronic Structure and d-d Excited Energies of Cr³⁺ Complexes