Geometrical shapes of molecules by iterative extended Hückel method |
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| Authors: | Toshinobu Ukawa Osamu Matsuoka |
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| Affiliation: | (1) Department of Engineering Physics and Department of Physics, The University of Electro-Communications, Chofu, Tokyo, Japan |
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| Abstract: | The iterative extended Hückel method proposed by Harriset al. has been employed to calculate the shapes of 21 molecules consisting of H, C, N, and O. It has given fairly reasonable results, especially when it has been combined with a new formula; the formula regards the orbital energies and the wave functions of the Hückel method as those of the Hartree-Fock method. |
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| Keywords: | Extended Hü ckel method Geometrical shapes of molecules consisting of H, C, N, O |
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