Comparisons of some molecular properties calculated with basis sets of Slater-type orbitals and floating spherical gaussian orbitals for BH3, BH4 -, B2H6, B4H4, C2H2, C2H4, C2H6, CH4, and C3H4 |
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| Authors: | Andrew D Tait Maurice Dixon |
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| Institution: | 1. Department of Mathematics , University of Nottingham , Nottingham, NG7 2RD, England;2. Control Data Canada Ltd. , 1855 Minnesota Court, Streetsville, Mississauga, Ontario, Canada;3. J. J. Thomson Physical Laboratory, University of Reading , Reading, RG6 2AF, England |
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| Abstract: | Some one-electron molecular properties are calculated for BH3, BH4 -, B2H6, B4H4, CH4, C2H2, C2H4, C2H6, and C3H4. The wave functions used are constructed from minimal basis sets of STO's and FSGO's. The results obtained from the latter wave functions show that the good agreement with the STO values of the molecular energy is not always maintained with one-electron properties. |
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