Chemistry & Chemical Technologies

MOLECULAR MECHANICS

Molecule parameters like molecular geometry, heat of formation, strain energy, dipole moment, and vibrational frequencies can be calculated empirically using the molecular mechanics approach. These physical features are reproduced by several programmes with varying degrees of realism using various parameter sets. The following ideas form the foundation of molecular mechanics techniques: Particles that resemble atoms are made up of nuclei and electrons. Atom-like particles contain a net charge and are spherical (radii determined by observations or theory) (obtained from theory). Spring and classical potentials serve as the foundation for interactions