An alternative way to analyze the electron distribution in ab initio calculations |
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Authors: | Suehiro Iwata |
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Institution: | The Institute of Physical and Chemical Research, Wako, Saitama 351, Japan |
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Abstract: | An alternative method is proposed to analyze the electron distribution in molecules. Explicit formulae are given to calculate the number of electrons N(S) in a sphere with radius S and the spherically averaged electron density ?o(S) around any center for gaussian-type functions. Also the formulae for the number of electrons in a parallelepiped are given. The calculated electron number in a sphere and in a parallelepiped can be compared with experimental values determined by X-ray analysis. The plots of N(S) and ?o(S) against S are one-dimensional ways to represent the electron distribution in molecules. Several examples of possible applications are shown for some hydrides. |
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