| 3d-RADIAL WAVE FUNCTION AND ITS APPLICATION (Ⅰ)——Semi-Empirical Radial Wave Function and Spectra for Free Cations of The First Transition Series |
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| 引用本文： | 张永锋,李健民.3d-RADIAL WAVE FUNCTION AND ITS APPLICATION (Ⅰ)——Semi-Empirical Radial Wave Function and Spectra for Free Cations of The First Transition Series[J].分子科学学报,1982(4). |
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| 作者姓名： | 张永锋 李健民 |
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| 作者单位： | Department of Modern Chemistry China University of Science and Technology，Hefei，Anhui，China，Department of Modern Chemistry，China University of Science and Technology，Hefei，Anhui，China |
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| 摘 要： | THE double-ζ function form of radial wave function is discussed,and the semi-empirical double-ζ radial wave functions of 3d-orbitsfor the free divalent and trivalent cations of the first transi-tion series are suggested.The overlap integrals between thesewave functions and the corresponding Hartree-Fock results ofWatson are greater than 0.99.The deviation for Racah para-meters and spin-orbit coupling constant calculated from the ex-perimental fitting results is,in general,less than 6%.It istherefore likely that for free ions the spectra calculated bymeans of radial wave functions are expected to be in agreementwith the experimental results.
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