Adrian
Mulholland
Molecular
Structure and Bonding (II)
Lecture 1 Synopsis:
Ref: P.W. Atkins, Physical Chemistry, 6th edn., pages
406-410.
The Variational Principle, The Variational Method and
The Linear Combination of Atomic Orbitals (LCAO) Approximation
Learning Objectives:
To Learn the
Variation principle.
To understand
how it leads to the Variational method.
To understand
the linear combinations of atomic orbitals (LCAO) approximation in which a
molecular orbital is approximated as a linear combination of atomic orbitals.
To understand how the Variational method is used to determine the coefficients of the atomic orbitals in the LCAO approximation.
To understand
how secular equations and secular determinants arise in the application of the
Variational method and to understand in detail the procedure for solving
secular equations.