Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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Visualization of Orbitals (12) ― Carbon sp3, sp2 and sp Hybrid Orbitals
Sumio TOKITA
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2023 Volume 22 Issue 1 Pages A2-A7

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Abstract

Mathematical expressions of carbon sp3, sp2 and sp hybrid orbitals were visualized by various techniques such as orbital picture, real 3-dimensional probability density picture in a glass block, and isosurface representation. Orbital picture and probability density picture were especially useful for recognizing equivalency and directional characteristics of the chemical bonds. Isosurface representation uniquely showed the difference of s or p characters between these three hybrid orbitals.

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