WebMO Electrostatic Potential maps

(4/23/20, bes)

Exercise 5: Electrostatic Potential Maps

Electrostatic potential maps show the electron distribution (ie. the composite wavefunction for all electrons) within a molecular frame. Did you get that ? <--these pictures are a visual representation of the composite electron wavefunctions.

The figure below shows an example of the electrostatic potential maps for LiH, H₂, and HF.

• H₂, the electrons are evenly distributed among the two H-atoms,
• LiH, being an ionic compound, the 1s valence electron is transferred to the H-atom showing a clear positive charge (blue - on left) and negative charge (red - on right),
• HF, being a covalent bond with the highly electronegative F-atom showing showing a clear positive charge (blue - on left) and negative charge (red - on right).

reference

Using WebMO/Gaussian please complete the following table by optimizing the geometry based the stated level of theory and basis set: