Computational Chemistry 4.1 - Molecular Hamiltonian
Short lecture on the Hamiltonian operator for molecular systems.
The Hamiltonian is the total energy operator for a quantum system. Once a Hamiltonian is chosen, there exists some exact set of eigenfunctions of this operator, which are the solutions to the time-independent, non-relativistic Schrodinger equation, and are called wavefunctions. The Hamiltonian operator consists of kinetic energy and potential energy terms. The kinetic energy includes the kinetic energy of all nuclei and electrons. The potential energy includes the Coulombic attraction or repulsion of all pairs of charged particles in the molecule (electrons and nuclei). These particles interact via Coulomb's law, where the strength of their interaction is governed by the sign of their charges, their magnitude, and the inverse of their separation distance.
Notes Slide: https://i.imgur.com/vsqLqFJ.png
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