Butadiene via the Huckel Scheme (using Maple)

The Huckel Molecular Orbtial method is used to treat the MO's of butadiene. The method employs analytical tools and Maple.

Variational Calculation of the Hydrogen Molecular Cation using Maple (II). The pi and pi-star Orbitals

The pi and pi-star orbitals of the hydrogen molecular cation are obtained using Maple in the same manner as the sigma and sigma-star orbitals were obtained in paper-36.

Variational Calculation of the Hydrogen Molecular Cation Using Maple

The variational calculation of the energy of the Hydrogen Molecular (H2+) Cation's LCAO-MO for the sigma and sigma* states as functions of the AO's screening constant and the internuclear distance is carried out explicitly in great detail.

Understanding Molecular Orbitals; Sigma Orbitals

Various plots of sigma molecular orbitals in diatomic molecules are discussed.

Parameterizing a Simple Potential Energy Function Appropriate for Vibrational Frequencies Using Molecular Dynamics

A Maple scheme for quickly parameterizing vibrational potential energy functions is presented. As an example, the potential energy function's parameters for the vibrational motions in H_2O_2 are obtained assuming the simplest potential energy function. This paper was originally written as a research paper, but rejected by the referees. It is therefore being edited into an ``educational'' paper for student usage.

Molecular Machanics of Water Monomer-Maple Code

This is the Maple code to support the molecular dynamics of a water monomer molecule, allowing investigation of the classical vibrations of this molecule.

Molecular Dynamics and the Diatomic Molecule as Harmonic Oscillator and Rigid Rotor

The HCl molecule is simulated (using Maple) in its dynamics, for both vibrational (and implied) rotational motions. A discussion of the center of mass transformations involved is part of the total presentation.