Abstract
Gradients of the electrostatic potential and electron density of methyl fluoride are displayed as colored regions on isopotential surfaces. In this publication, the colored regions are represented as shades of grey. Shading is used to achieve three-dimensional perception and to encode the direction of the gradient. Coloring the density by the magnitude of the gradient is demonstrated to provide an intrinsic mechanism for coloring the molecular density such that the underlying atomic structure is vividly displayed in hues commonly used in molecular ball and stick models. The algorithm for contouring a four-dimensional object and drawing colored, shaded isopotential surfaces is described.
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The figures appear in this publication in black and white. Approximate translations of the colors to grey scale terminology follow the color words in brackets.
An 0.01 isodensity surface is a surface with an 0.01 orbital density. Since there are two electrons per orbital, the electron density is 0.02 electrons.
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© 1986 D. Reidel Publishing Company
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Purvis, G.D., Culberson, C. (1986). On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density. In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_25
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DOI: https://doi.org/10.1007/978-94-009-4584-5_25
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-8537-3
Online ISBN: 978-94-009-4584-5
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