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N-derivative of Shannon entropy of shape function for atoms

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Title: N-derivative of Shannon entropy of shape function for atoms
Authors: Sen, K.D.1, Proft, F. De2, Borgoo, A.2, Geerlings, P.2 pgeerlin@vub.ac.be
Source: Chemical Physics Letters. Jul2005, Vol. 410 Issue 1-3, p70-76. 7p.
Subjects: Electrons, Electron distribution, Particles (Nuclear physics), Atoms
Abstract: Abstract: The Shannon entropy of the ratio of electron density and the number of electrons, shape function entropy, is reported for the atoms He–Ac within the non-relativistic exchange-only optimized effective potential model. The derivative of the shape function entropy with electron number at constant external potential is related to an integral containing the difference between the average Fukui function and the shape function weighted by the logarithm of electron density. The trends in the shape function entropy, its spin analogue and the corresponding derivatives with electron number reveal interesting periodic behaviour. [Copyright &y& Elsevier]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 18039008
AccessLevel: 6
PubType: Academic Journal
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  Data: N-derivative of Shannon entropy of shape function for atoms
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  Data: <searchLink fieldCode="AR" term="%22Sen%2C+K%2ED%2E%22">Sen, K.D.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Proft%2C+F%2E+De%22">Proft, F. De</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Borgoo%2C+A%2E%22">Borgoo, A.</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Geerlings%2C+P%2E%22">Geerlings, P.</searchLink><relatesTo>2</relatesTo><i> pgeerlin@vub.ac.be</i>
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Jul2005, Vol. 410 Issue 1-3, p70-76. 7p.
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  Label: Abstract
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  Data: Abstract: The Shannon entropy of the ratio of electron density and the number of electrons, shape function entropy, is reported for the atoms He–Ac within the non-relativistic exchange-only optimized effective potential model. The derivative of the shape function entropy with electron number at constant external potential is related to an integral containing the difference between the average Fukui function and the shape function weighted by the logarithm of electron density. The trends in the shape function entropy, its spin analogue and the corresponding derivatives with electron number reveal interesting periodic behaviour. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.cplett.2005.05.045
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      – SubjectFull: Electron distribution
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      – SubjectFull: Particles (Nuclear physics)
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