Once this wavefunction has been determined, any property can then be calculated using the appropriate operator for that property, such as a dipole moment operator. Solving the Schrodinger equation involves calculating large number of integrals to determine wavefunctions and associated energies. Single electron wavefunctions are sums of basis functions that represent the various valence and inner electron orbitals of all the atoms in the molecule. The purpose of this lab is to better understand the forces that hold atoms and molecules together and to appreciate how these forces change with separation distance. Take notes on these sections you need to understand this material to complete this lab.
Chemical reactions involve the breaking and forming of bonds.
The forces between molecules vary greatly among solids, liquids and gases this variation is due to different average distances between atoms and molecules for these phases. The interaction of a therapeutic drug with a cell receptor is dependent on the electrostatic forces that are present as these two species approach one another. These energy differences are due to changes in electrostatic forces at different interatomic distances. Even at absolute zero, atoms in molecules oscillate back and forth, and thus have a certain amount of vibrational energy. During the stretching of a particular bond, the kinetic energy of the atoms moving apart is being converted into potential energy.