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Using density gradients to map atomic structure on molecular isodensities
Author(s) -
Purvis George D.,
Culberson Chris
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300825
Subject(s) - density gradient , chemistry , electron density , on the fly , hue , atom (system on chip) , molecular physics , chemical physics , physics , electron , optics , quantum mechanics , computer science , embedded system , operating system
Gradients of the electron density of phosphocreatine and parathion are displayed as colored regions on isodensity surfaces. 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 mapping the underlying atomic structure in vivid hues commonly used in molecular ball and stick models. The basis for the coloring scheme is the systematic variation of density gradients with atomic number. The specific assignments of colors to gradient magnitudes are based upon average gradients around the central atom in its hydride. Using INDO densities, these are reported for C, H, N, O, F, P, S, and CI.