Difference between revisions of "WebMO Electrostatic Potential maps"
Jump to navigation
Jump to search
| Line 7: | Line 7: | ||
The figure below shows an example of the electrostatic potential maps for LiH, H<sub>2</sub>, and HF. | The figure below shows an example of the electrostatic potential maps for LiH, H<sub>2</sub>, and HF. | ||
::*H<sub>2</sub>, the electrons are evenly distributed among the two H-atoms (green = neutral), | ::*H<sub>2</sub>, the electrons are evenly distributed among the two H-atoms (green = neutral), | ||
| − | ::*LiH, being an ionic compound, the 1s valence electron is transferred to the H-atom showing a | + | ::*LiH, being an ionic compound, the 1s valence electron is transferred to the H-atom showing a Li<sup>+</sup>/positive charge (blue - on left) and an H<sup>-</sup>/negative charge (red - on right), |
| − | ::*HF, being a covalent bond with the highly electronegative F-atom showing showing a | + | ::*HF, being a covalent bond with the highly electronegative F-atom showing showing a H<sup>+</sup>/positive charge (blue - on left) and F<sup>-</sup>/negative charge (red - on right). |
[[File:EPmaps.jpg|600px|thumb|center||[https://www.slideserve.com/hermione-mendez/electrostatic-potential-maps-models-that-visually-portray-polarity-and-dipoles reference]]] | [[File:EPmaps.jpg|600px|thumb|center||[https://www.slideserve.com/hermione-mendez/electrostatic-potential-maps-models-that-visually-portray-polarity-and-dipoles reference]]] | ||
Revision as of 14:25, 23 April 2020
(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 (green = neutral),
- LiH, being an ionic compound, the 1s valence electron is transferred to the H-atom showing a Li+/positive charge (blue - on left) and an H-/negative charge (red - on right),
- HF, being a covalent bond with the highly electronegative F-atom showing showing a H+/positive charge (blue - on left) and F-/negative charge (red - on right).
Note: these maps are "surface" maps...electrostatic potential surface maps...and represent what the electron distribution looks like from a external perspective.
Using WebMO/Gaussian please complete the following table by optimizing the geometry based the stated level of theory and basis set: