Chem. J. Chinese Universities ›› 1990, Vol. 11 ›› Issue (1): 49.
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Ma Zhongxin, Li Xiping, Dai Shushan
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Abstract: The relativistic effective core potential ab initio was presented for boron halides BX3(X=F, Cl, Br, I). The optimized geometries were obtained, and it is found that the σ-bonding decreases and π-bonding increases by degrees from BF3 to BI3. Using one-electron S-Ooperator method, the photo-electron spectra of BX3 were reassigned.
Key words: Boron halide, Relativisttc pseudopotential, Spin-orbit splitting, Photoelectron spectroscopy [PES]
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Ma Zhongxin, Li Xiping, Dai Shushan . Relativistic Pseudopotential Ab Initio Study of Boron Halides[J]. Chem. J. Chinese Universities, 1990, 11(1): 49.
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