ChargesPlot - Maple Help

QuantumChemistry

 ChargesPlot
 display the atomic charges of a molecule

 Calling Sequence ChargesPlot(molecule, method, options)

Parameters

 molecule - list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates method - (optional)  method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional', options - (optional) equation(s) of the form option = value where option is any valid option of the chosen method

Description

 • The procedure ChargesPlot displays the charges of each atom based on atomic-orbital populations.
 • Colors of the atoms in a ball-and-stick model convey the charges of the atoms.
 • Positive charges in the range from 0 to 0.4 are indicated by shades of red, changing from white at 0 to dark red at 0.4.
 • Negative charges in the range from 0 to -0.4 are indicated by shades of blue, changing from white at 0 to dark blue at -0.4.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

Consider the hydrogen peroxide molecule

 >
 ${\mathrm{mol}}{≔}\left[\left[{"O"}{,}{0.72470000}{,}{0.}{,}{0.}\right]{,}\left[{"O"}{,}{-0.72470000}{,}{0.}{,}{0.}\right]{,}\left[{"H"}{,}{0.82330000}{,}{-0.70000000}{,}{-0.66760000}\right]{,}\left[{"H"}{,}{-0.82330000}{,}{-0.61750000}{,}{0.74460000}\right]\right]$ (1)

Plot the atomic charges

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