In the quest for supremacy over nature, humans have examined the building blocks of nature, atoms and molecules.

Various models have been created to explain the behavior of atoms, or more to the point electrons. Electrons' interactions with each other and the nuclei they surround have been successfully described with the advent of Quantum Mechanics, the great leap that matter, e.g., electrons, behave as both particles and waves. Electrons can be descibed as standing waves, described by wave functions. These functions are a result of combining classical wave mechanics with the De Broglie's break through realization that matter, as well as Electromagnetic Radiation, or light, have a wavelength i.e. the wavelength = Plank's Constant divided by the momentum of the particle.

Following this logic, wave functions that describe electrons can be derived and from these, models that combine wavefunctions for electrons and how they effect each other have been created. In turn, sofware packages, such as General Atomic and Molecular Electronic Structure System (GAMESS), have been written to calculate the behavior of the electrons in atoms and molecules.

This webpage outlines some of the uses made of this software in calculating properties for Fluorine, Phenol and Water.

The below links display the optimized (lowest, most stable energetically) geometries, some of the vibrations and the Highest Occupied Molecular Orbital

Notice the various vibrations listed with links to the NIST webbook are only approximately correlated to the experimental values. This reflects some of the limitations of the software package.


Fluorine

Phenol

Water




Below is the graph, called a surface in GAMESS, of the potential energy in Hartrees (1 Hartree = 2625.5 kJ/mol), vs. bond length between the two Fluorine atoms. The dip in energy shows the ideal bond length. The strange thing about this calculated value is that one would expect the potential energy to go 0 as the bond length increased to infinity.