Marcus Theory Electron Transfer Simulator

1. Diabatic Potential Energy Surfaces

Activationless (Optimal ET)

Activation Barrier (ΔG‡)

0.000 eV

0.00 kcal/mol

Driving Force (-ΔG°)

0.850 eV

Thermodynamic bias

Reorganization (λ)

0.850 eV

Inner + outer solvent

Rate Constant (k_ET)

7.58 × 10¹¹ s⁻¹

τ ≈ 1.32 ps

Barrier: ΔG‡ = (λ + ΔG°)² / (4λ) | Inverted threshold: -ΔG° > λ

Driving Force ΔG° (eV) -0.85 eV

Reorganization Energy λ (eV) 0.85 eV

k_ET vs -ΔG°

Temperature T (K) 298.15 K

D-A Distance R (Å) 10.0 Å

Electronic Coupling H_DA (meV) 5.00 meV

Decay Factor β (Å⁻¹) 1.10 Å⁻¹

Stochastic Nuclear Coordinate Resonance & Tunneling Chamber Resonance Active