Electronic properties of CH4 by CI computations |
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Authors: | JJ Eberhardt R Moccia M Zandomeneghi |
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Institution: | Instituto di Chimica Fisica, 56100 Pisa, Italy |
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Abstract: | The total electronic energy and other quantities are calculated by a configuration interaction (CI) treatment, including all single and double excitations for CH4, expanded over a large STO basis set. The correlation energy is not satisfactorily reproduced by such a basis set which is, however, able to give near Hartree-Fock (HF) results. |
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