Chapter 9, Problem 9E.3DQ

Interpretation Introduction

Interpretation:

The outline of the computational steps that are used in self consistent field approach for electronic structure calculation have to be stated.

Concept Introduction:

The Schrodinger equation is used to find the allowed energy levels for electronic transitions in the quantum mechanics.  It is generally expressed as follows.

  $\stackrel{⌢}{\text{H}}\Psi =\text{E}\Psi$

Where,’

• $\stackrel{⌢}{\text{H}}$ is the Hamiltonian operator.
• $\Psi$ is the wave function.
• $\text{E}$ is the energy.

The energy obtained after applying the operator on wave function is known as the eigen value for the wave function.