7/5/2023 0 Comments Jmol colors legend![]() The total electron density contour (99% level over all MOs) renders the molecule with its characteristic shape.ģD-Models are displayed using the Jmol Applet without the need to install any other plugins with your browser. (→ Ψ 2 = 0.0, planes of zero electron density for a given orbital). Nodal planes (indicated in orange, not necessarily real " planar" planes) indicate areas were Ψ passes through zero and changes sign The different colors (yellow and blue) represent spatial regions with opposite sign of the wave function Ψ they resemble the spatial volume around the nuclei of the molecule in which the electrons are found with a 90% certainty. All MO representations are 90% isocontour probability surfaces of theĮlectron density (Ψ 2), i.e. Notes: All molecular orbitals were calculated by DFT methods using a B3LYP/6-311++G(d,p) basis set. ![]() ![]() A) Orbital, only the " most interesting" valence orbitals are shown, core orbitals have been omitted ī) MO Label (symmetry descriptor in parenthesis) Ĭ) Nodal planes (Ψ = 0.0) and 90% probability contours of the MO electron density (Ψ 2) Ĭontours of the total electron density (sum over all MOs) are given at the 99% level by default, additional contours indicate 95, 90, 80, 70, 60, and 50% probability levels ĭ) Schematic drawing of the contributions of the atomic orbitals to the MOs (the open and filled shapes of the orbitals correspond to the yellow and blue colors in the images and the 3D-models orbital coefficients not scaled). ![]()
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