Lecture 9: What Doesn't Change?

Invariants — the properties that survive transformation.

The Hook

Same Molecule, Different Coordinates

Water molecule in three coordinate systems:

SystemO positionH₁ positionH₂ position
Original(0, 0, 0)(0.96, 0, 0)(-0.24, 0.93, 0)
Rotated 90°(0, 0, 0)(0, 0.96, 0)(-0.93, -0.24, 0)
Reflected(0, 0, 0)(-0.96, 0, 0)(0.24, 0.93, 0)

The numbers change completely. But:

Some things don't change. These are invariants.

Molecular Coordinate Transformation

O-H Bond
0.96 Å
H-O-H Angle
104.5°
|μ| Dipole
1.85 D

Recognition: The SAMENESS Primitive

SAMENESS: "What doesn't change?"

Transformations alter representations. But certain properties remain fixed — they are intrinsic to the object, not to our description of it.

Finding invariants means finding what's real versus what's coordinate-dependent.

When to Think About Invariants

SituationWhy invariants matter
"Is this property physical or just coordinate-dependent?"Physical = invariant
"Are these two matrices really the same transformation?"Check invariants
"What's preserved under this symmetry?"Find the invariants
"Why do similar matrices have the same eigenvalues?"Eigenvalues are invariants
"What quantity is conserved?"Conservation = invariance under time

Invariants Under Similarity

Similar Matrices

Definition: Matrices A and B are similar if: $$B = P^{-1}AP$$ for some invertible P.

Meaning: A and B represent the same linear transformation in different bases.

What's Preserved Under Similarity?

Theorem: If B = P⁻¹AP, then A and B have the same:
  1. Determinant: det(B) = det(A)
  2. Trace: tr(B) = tr(A)
  3. Eigenvalues: same characteristic polynomial
  4. Rank: rank(B) = rank(A)
  5. Nullity: nullity(B) = nullity(A)
Proof (Determinant):
$$\det(B) = \det(P^{-1}AP) = \det(P^{-1})\det(A)\det(P) = \frac{1}{\det(P)}\det(A)\det(P) = \det(A)$$
Proof (Trace):

Using tr(XY) = tr(YX):

$$\text{tr}(B) = \text{tr}(P^{-1}AP) = \text{tr}(APP^{-1}) = \text{tr}(A)$$
Proof (Eigenvalues):

The characteristic polynomial is:

$$\det(B - \lambda I) = \det(P^{-1}AP - \lambda I) = \det(P^{-1}(A - \lambda I)P) = \det(A - \lambda I)$$

Same polynomial ⟹ same roots ⟹ same eigenvalues.

What Changes Under Similarity?

The invariants capture the essence of the transformation; the rest is coordinate choice.

Similarity Tester

Enter two matrices and check if they could be similar:

Matrix A

4
-2
1
1

Matrix B

3
0
0
2

The Trace-Determinant Plane

For 2×2 matrices, trace and determinant completely determine the eigenvalues:

$$\lambda = \frac{\text{tr} \pm \sqrt{\text{tr}^2 - 4\det}}{2}$$
RegionEigenvalue type
tr² - 4det > 0Two distinct real
tr² - 4det = 0One repeated real
tr² - 4det < 0Complex conjugate pair

Trace-Determinant Classification

2
1

The Determinant as Invariant

Geometric Meaning

The determinant is the signed volume scaling factor.

TransformationdetMeaning
Rotation+1Volume preserved, orientation preserved
Reflection-1Volume preserved, orientation flipped
Scaling by kkⁿVolume scales by kⁿ
Singular0Collapses dimension

Determinant as Product of Eigenvalues

Theorem: det(A) = λ₁ · λ₂ · ... · λₙ

The determinant equals the product of all eigenvalues.

The Trace as Invariant

Trace as Sum of Eigenvalues

Theorem: tr(A) = λ₁ + λ₂ + ... + λₙ

The trace equals the sum of all eigenvalues.

Eigenvalues as the Fundamental Invariants

Old framing: "Eigenvalues are special scalings along special directions."

New framing: "Eigenvalues are the coordinate-independent quantities that characterize a transformation."

The directions (eigenvectors) depend on your basis. The scalings (eigenvalues) don't.

The eigenvalues are the complete similarity invariants for diagonalizable matrices.

Two diagonalizable matrices are similar if and only if they have the same eigenvalues (with same multiplicities).

Conservation Laws as Invariance

The Physics Connection

In physics, conservation laws are statements of invariance:

Conservation of...Invariance under...
EnergyTime translation
MomentumSpace translation
Angular momentumRotation
ChargeGauge transformation

Noether's Theorem: Every continuous symmetry corresponds to a conserved quantity.

Molecular Invariants

Coordinate-dependent:

Invariant:

Testing Similarity

Given A and B, are they similar (same transformation, different basis)?

Quick tests (necessary but not sufficient):
  1. Same trace?
  2. Same determinant?
  3. Same characteristic polynomial?
  4. Same rank?

If any differ, not similar.

If all agree, might be similar — need deeper analysis.

Example: Not similar despite matching invariants
$$A = \begin{pmatrix} 1 & 1 \\ 0 & 1 \end{pmatrix}, \quad B = \begin{pmatrix} 1 & 0 \\ 0 & 1 \end{pmatrix}$$

But A is not diagonalizable (only one eigenvector) while B = I is diagonal.

Not similar! (Deeper invariant: Jordan structure differs.)

Summary: Invariant Hierarchy

Transformation typeWhat's preserved
Any invertible P⁻¹APdet, tr, eigenvalues, rank, char. poly.
Orthogonal Q^T AQAbove + singular values, Frobenius norm
Identity (no change)Everything
Why This Matters:

When you see a matrix, ask:

The invariants tell you what's physically meaningful.

Exercises

Exercise 1: Similarity Invariants

Verify that these matrices have the same trace, determinant, and eigenvalues:

$$A = \begin{pmatrix} 4 & -2 \\ 1 & 1 \end{pmatrix}, \quad B = \begin{pmatrix} 3 & 0 \\ 0 & 2 \end{pmatrix}$$

Are they similar? If so, find P such that P⁻¹AP = B.

Show Solution

tr(A) = 4 + 1 = 5, tr(B) = 3 + 2 = 5 ✓

det(A) = 4 - (-2) = 6, det(B) = 6 ✓

Eigenvalues of A: λ² - 5λ + 6 = 0 ⟹ λ = 2, 3 ✓ (matches B's diagonal)

Yes, similar. To find P: eigenvectors of A are columns of P.

For λ = 3: (A - 3I)v = 0 ⟹ v₁ = (2, 1)

For λ = 2: (A - 2I)v = 0 ⟹ v₂ = (1, 1)

P = [2 1; 1 1], verify P⁻¹AP = B.

Exercise 2: Not Similar

Show that these matrices are not similar, despite having the same trace and determinant:

$$A = \begin{pmatrix} 2 & 1 \\ 0 & 2 \end{pmatrix}, \quad B = \begin{pmatrix} 2 & 0 \\ 0 & 2 \end{pmatrix}$$
Show Solution

Both have tr = 4, det = 4, eigenvalue λ = 2 (double).

But A has only one eigenvector direction: (A - 2I) = [0 1; 0 0], null space = span{(1,0)}.

B = 2I has every vector as eigenvector (full eigenspace).

Different geometric multiplicity ⟹ not similar.

Exercise 3: Trace-Determinant Classification

For each 2×2 matrix, use trace and determinant to classify the eigenvalues:

(a) $\begin{pmatrix} 3 & 1 \\ 1 & 3 \end{pmatrix}$

(b) $\begin{pmatrix} 0 & -1 \\ 1 & 0 \end{pmatrix}$

(c) $\begin{pmatrix} 2 & 1 \\ 0 & 2 \end{pmatrix}$

Show Solution

(a) tr = 6, det = 9 - 1 = 8. Discriminant = 36 - 32 = 4 > 0. Two distinct real.

(b) tr = 0, det = 1. Discriminant = 0 - 4 = -4 < 0. Complex conjugate pair (±i).

(c) tr = 4, det = 4. Discriminant = 16 - 16 = 0. Repeated real (λ = 2).

Exercise 4: Conservation

In the reaction 2H₂ + O₂ → 2H₂O:

(a) What quantities are conserved (invariant)?

(b) What quantities change?

Show Solution

(a) Conserved: Total mass, total charge (0), atom counts (4 H, 2 O), total energy (in isolated system), total momentum.

(b) Changes: Number of molecules (3 → 2), bond types, molecular geometries, potential energy distribution.

Next

Lecture 10: What Survives?

Now that we know eigenvalues are fundamental invariants, how do we find them? The characteristic equation, eigenvectors, and applications to chemistry.

Chemical Thinking: The Grammar of Reality

Lecture 9 — What Doesn't Change?