The structure, electron density and electrostatic potential for various molecules are shown below. The calculations for the energy optimized geometric structure, electron density and the electrostatic potential were done using DMOL3 from Accelerys, Inc. The images were generated using AVS/Express and the STM modules. The images in the the third column are the charge density, (the electronic shape of the molecule) colored by the data values of the electrostatic potential. On some of the structures, there is a grey shpere, represnting the non bonded pair of electrons.
| Chemical Species | Geometric Structure | Charge Density | Density plus Electrostatic Potential |
|---|---|---|---|
| 1-butanol |
|
|
|
| 2-butanol |
|
|
|
| acetaldehyde |
|
|
|
| ammonia |
|
|
|
| amylose |
|
|
|
| butanal |
|
|
|
| butanoic |
|
|
|
| butanone |
|
|
|
| cellulose |
|
|
|
| cyanide |
|
|
|
| cyclohexanol |
|
|
|
| dimethylamine |
|
|
|
| ethane |
|
|
|
| ethene |
|
|
|
| formaldehyde |
|
|
|
| formicacid |
|
|
|
| maltose |
|
|
|
| methane |
|
|
|
| methanol |
|
|
|
| methylamine |
|
|
|
| morphine |
|
|
|
| phenol |
|
|
|
| propane |
|
|
|
| SO2 |
|
|
|
| SO3 |
|
|
|
| trimethylamine |
|
|
|
| water |
|
|
|
|
|