QuantumChemistry
DipolePlot
creates 3D plot of the dipole moment
Calling Sequence
Parameters
Description
Examples
DipolePlot(molecule, method, options)
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', 'RDMFunctional', 'ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI','MP2', 'Variational2RDM', 'Parametric2RDM', 'ContractedSchrodinger'
options
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
The command DipolePlot creates a 3D plot of the electric dipole moment in a molecule. The dipole moment is displayed in a 3D ball-and-stick model of the molecule as an arrow whose direction indicates the direction of the dipole moment. By convention the dipole moment points from the partial negative charge on the molecule to the partial positive charge on the molecule.
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.
withQuantumChemistry:
Consider the hydrogen peroxide molecule
mol≔ O, 0.7247, 0, 0, O, −0.7247, 0, 0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
mol≔O,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000
Plot the dipole moment
output≔ DipolePlotmol, method='HartreeFock';
Consider the 1,3-dichlorobenzene molecule
mol≔ MolecularGeometry1,3-dichlorobenzene;
mol≔Cl,−2.69870000,−1.16790000,−0.00070000,Cl,2.69910000,−1.16770000,−0.00030000,C,0,−1.00570000,0.00050000,C,−1.20800000,−0.30820000,0.00050000,C,1.20800000,−0.30820000,0.00010000,C,−1.20800000,1.08670000,0.00020000,C,1.20780000,1.08680000,−0.00030000,C,−0.00010000,1.78420000,−0.00020000,H,0,−2.09370000,0.00050000,H,−2.14160000,1.64350000,−0.00010000,H,2.14140000,1.64360000,−0.00060000,H,−0.00020000,2.87030000,−0.00050000
Generate a fly-through animation of the molecule and its dipole moment
DipolePlotmol, method='Variational2RDM',viewpoint=flythrough3;
See Also
Dipole HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
Download Help Document
