Quantum Chemistry

It’s fair to ask “How much difference is there between a course in Quantum Chemistry and a course in Quantum Mechanics?” Simple answer: we don’t know. However, we postulate that Quantum Chemistry could be quite the same as Quantum Mechanics, just as Physical Chemistry I and Modern Physics I were quite the same.

Quantum Chemistry is a “Driver Subject” for our grade school education problem.

Postulates of Quantum Mechanics

Any system in a pure state can be described by a wave-function , ψ(t, x), where t is
a parameter representing the time and x represents the coordinates of the system. Such a function ψ(t, x) must be continuous, single-valued and square integrable.

  1. A function has to be continuous for us to calculate a first derivative. If our function is continuous over a domain of interest to us, then for every point c in that domain, the limit of f(x) as x approaches c is f(c).

To demand that the function be single-valued is a bit puzzling. A function has to be single-valued in order to be a function.

2. Any observable (i.e., any measurable property of the system) can be described by
an operator. The operator must be linear and hermitian.

Operators for Position and Momentum

The letter x is the variable for position and the letter p is the variable for momentum. In Quantum Mechanics, the operator for position is:

\hat x = x

The operator for momentum is:

\hat p = -i\hbar \dfrac{d} {dx}

We might soon want to prove what is written below, but for now we’ll just show it:

\hat x \hat p - \hat p \hat x = i \hbar

The Commutator

 \begin{bmatrix} \hat A,\hat B \end{bmatrix} is called the Commutator of \hat A and \hat B. This shorthand was developed because the expression \hat A \hat B - \hat B \hat A occurs repeatedly in Quantum Mechanics.

 \begin{bmatrix} \hat A, \hat B \end{bmatrix} = \hat A \hat B - \hat B \hat A