ChargesPlot - Maple Help
For the best experience, we recommend viewing online help using Google Chrome or Microsoft Edge.

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.
 • The options include the options available for both PlotMolecule and the selected method.
 • The keyword viewpoint generates a molecular fly-through animation.  It can be set to one of the following strings "flythrough", "flythrough2", "flythrough3", "flythrough4", "circleleft", and "circleright".  It can also be set to a custom fly-through animation as described on the help page for viewpoint.

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

 >

Consider the 1,3-dichlorobenzene molecule

 >
 ${\mathrm{mol}}{≔}\left[\left[{"Cl"}{,}{-2.69870000}{,}{-1.16790000}{,}{-0.00070000}\right]{,}\left[{"Cl"}{,}{2.69910000}{,}{-1.16770000}{,}{-0.00030000}\right]{,}\left[{"C"}{,}{0}{,}{-1.00570000}{,}{0.00050000}\right]{,}\left[{"C"}{,}{-1.20800000}{,}{-0.30820000}{,}{0.00050000}\right]{,}\left[{"C"}{,}{1.20800000}{,}{-0.30820000}{,}{0.00010000}\right]{,}\left[{"C"}{,}{-1.20800000}{,}{1.08670000}{,}{0.00020000}\right]{,}\left[{"C"}{,}{1.20780000}{,}{1.08680000}{,}{-0.00030000}\right]{,}\left[{"C"}{,}{-0.00010000}{,}{1.78420000}{,}{-0.00020000}\right]{,}\left[{"H"}{,}{0}{,}{-2.09370000}{,}{0.00050000}\right]{,}\left[{"H"}{,}{-2.14160000}{,}{1.64350000}{,}{-0.00010000}\right]{,}\left[{"H"}{,}{2.14140000}{,}{1.64360000}{,}{-0.00060000}\right]{,}\left[{"H"}{,}{-0.00020000}{,}{2.87030000}{,}{-0.00050000}\right]\right]$ (2)

Generate a fly-through animation of the molecule and its charges

 >
 >