quantum Hamiltonian (normal mode, anharmonic)

mathematical expression

Available identifiers

quantum-mechanical represention of molecular normal modes of vibration beyond the harmonic approximation, named after William Rowan Hamilton

Defining Formula: $\hat{H} = \frac{1}{2} \sum_{i = 1}^{3 N - 6} ω_{i} ({\hat{p}}_{i}^{2} + {\hat{q}}_{i}^{2}) + \frac{1}{6} \sum_{i j k} ϕ_{i j k} q_{i} q_{j} q_{k} + \frac{1}{24} \sum_{i j k l} ϕ_{i j k l} q_{i} q_{j} q_{k} q_{l}$
$N$ represents number of particles
$\hat{H}$ represents Hamiltonian operator
$ω$ represents vibration frequency (harmonic)
$ϕ_{i j k l}$ represents force constant (anharmonic)
$ϕ_{i j k}$ represents force constant (anharmonic)
$\hat{p}$ represents normal mode momentum (dimensionless)
$\hat{q}$ represents normal coordinate (dimensionless)

quantum Hamiltonian (normal mode, harmonic)

Item	Property
Hamiltonian operator	specialized by
normal mode (anharmonic)	contains
quantum Hamiltonian (normal mode)	specialized by
quantum Hamiltonian (normal mode, intermolecular)	specialized by

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