On calculations of the dipole moment from the electron density data

• Autorzy: Gryciuk M. , Górecki J.
• Języki publikacji: EN

Abstrakty

EN

In the paper we discuss how to calculate the dipole moment using the electron density data. A few numerical methods are compared. We have found that usually the interpolation of electron density gives the most accurate results.

Słowa kluczowe

EN

electron density; dipole moment; grids

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2002
• Tom: Vol. 6, No 4
• Strony: 661--668
• Opis fizyczny: Bibliogr. 8 poz., rys., tab.

Twórcy

autor

Gryciuk M.

• Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland

autor

Górecki J.

• Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland

Bibliografia

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• [4] Delchar T, Ebergahen A and Tomkins F C 1963 J. Sci. Instrum. 40 105
• [5] Ross J, MacDonald and Barlow C A 1963 J. Chem. Phys. 39 412
• [6] Lin J S, Qteish A, Payne M C and Heine V 1993 Phys. Rev. B 47 4174
• [7] Gasteiger J and Marsili M 1980 Tetrahedron 36 3219
• [8] 1974 Handbook of Physics and Chemistry, collective work, WNT, Warsaw (in Polish)