Quantum-mechanical dispersion model based on outer valence electron orbitals
| λ (nm) | Band | Energy E (eV) | n (calc) | n (exp) | k (calc) | k (exp) | ε₁ (Re) | ε₂ (Im) | R (Reflectance %) | α (cm⁻¹) | Skin Depth δ (nm) |
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The optical dispersion of matter in optical, UV, and IR frequencies is dictated by the response of outer valence electrons to the oscillating electric field of light waves:
Inverting the relationship yields exact analytical equations for n and k:
n = √[ (|ε̃| + ε₁) / 2 ]
k = √[ (|ε̃| - ε₁) / 2 ], where |ε̃| = √(ε₁² + ε₂²).
Delocalized outer electrons (e.g. 6s¹ in Au, 5s¹ in Ag) form a plasma with frequency ω_p. Screening from filled d-shells provides high background permittivity ε_∞ ≈ 5.9 (Au) and ε_∞ ≈ 3.7 (Ag).
Describes dipole transitions between atomic orbitals (e.g. 5d → 6s at the L-point near 2.72 eV and 5d → 6p at the X-point near 3.65 eV in gold).
Bouguer absorption coefficient: α(λ) = 4πk / λ (cm⁻¹).
Optical penetration / skin depth: δ = λ / (4πk).
Define the atomic and orbital parameters of your substance. The calculator automatically computes conduction electron density, Drude plasma frequency, and models optical constants (n, k).