Eigenvalues and Expectation Values

Chem 3240 · Lecture 3.7

Davit Potoyan

The Eigenvalue Equation

An operator acting on its eigenfunction returns the same function, scaled.

\[\hat{A}\psi_n = A_n\psi_n\]

  • \(\psi_n\): eigenfunctions
  • \(A_n\): eigenvalues

Boundary conditions fix how many solutions exist: finite or infinite.

In Matrix Form

Numerically, operators become matrices, eigenfunctions become eigenvectors.

\[Av = \lambda v\]

  • \(v\): eigenvector, \(\lambda\): eigenvalue
  • An \(N \times N\) matrix has at most \(N\) eigenvalues

Eigenvalues Are What We Measure

Hermitian operators describe observables.

\[\langle \phi \mid \hat{H} \mid \psi \rangle = \langle \psi \mid \hat{H}\mid \phi \rangle^*\]

Three consequences: - Eigenvalues are real: \(\;E_n = E_n^*\) - Eigenfunctions are orthogonal: \(\;\langle \psi_n \mid \psi_m\rangle = \delta_{nm}\) - Eigenfunctions form a complete basis

A Complete Basis Set

Eigenfunctions of a Hermitian operator span the space, like unit vectors.

\[\mid f\rangle = \sum_i c_i \mid \psi_i \rangle\]

Any wavefunction can be expanded in the eigenfunctions of any observable.

Wavefunction as Superposition

A state is a linear superposition of the eigenfunctions of \(\hat{A}\).

\[\mid \psi \rangle = \sum_n c_n \mid \phi_n \rangle\]

The coefficients are projections onto each eigenfunction:

\[c_n = \langle n \mid \psi \rangle\]

Probabilistic Meaning

The squared coefficients are probabilities.

\[p_n = \mid c_n \mid^2\]

\[\sum_n \mid c_n \mid^2 = \sum_n p_n = 1\]

Measuring \(\hat{A}\) yields eigenvalue \(A_n\) with probability \(p_n\).

Expectation Value

The average is a probability-weighted sum of eigenvalues.

\[\langle E\rangle = \langle \psi \mid \hat{H}\mid \psi \rangle\]

For \(\mid \psi \rangle = c_1\mid 1\rangle + c_2\mid 2\rangle\):

\[\langle E\rangle = \mid c_1\mid^2 E_1 + \mid c_2\mid^2 E_2 = p_1 E_1 + p_2 E_2\]

Measurement and Collapse

In any single experiment you obtain one eigenvalue.

\[\mid \psi \rangle \rightarrow \mid \phi_n \rangle\]

The superposition collapses to a single eigenfunction.

Orthogonality means mutually exclusive outcomes:

\[\langle \phi_1 \mid \phi_2 \rangle = 0\]

Schrödinger’s Cat

A radioactive atom in superposition of decayed and not-decayed.

  • Atom decay triggers poison
  • Cat is alive and dead at once until observed

Measurement forces the system into one mutually exclusive state.

Takeaway

A quantum state is a superposition of eigenfunctions; measurement returns a single eigenvalue with probability \(\mid c_n\mid^2\), and the expectation value is the probability-weighted average of those eigenvalues.