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An alternative way to analyze the electron distribution in ab initio calculations

✍ Scribed by Suehiro Iwata

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
494 KB
Volume
69
Category
Article
ISSN
0009-2614

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✦ Synopsis

An alternative method is proposed to analyze the electron drstniutton in molecules. Explicit formulae are given to calculate the number of electrons N(S) in a sphere wth radms S and the spherically averaged electron density PO(S) around any center for gaussan-type functions. Also the formulae for the number of electrons in a parallelepiped are given. The calculated electron number m a sphere and m a paralleleprped can be compared with experimental values determined by X-ray analysis The plots of N(a and PO(S) against S are one-dimensional ways to represent the electron distnbution m molecules Several examples of possible apphwtrons are shown for some hydndcs

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