quantum Hamiltonian (normal mode, intermolecular)

Community: MathModDB

mathematical expression

Available identifiers

MaRDI QIDQ6674526

FDOQ6674526 quantum-mechanical represention of molecular normal modes of vibration, including intermolecular interaction, named after William Rowan Hamilton

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

Mathematical expressions specializing quantum Hamiltonian (normal mode, intermolecular)

quantum Hamiltonian (normal mode, anharmonic)

Further items linking to quantum Hamiltonian (normal mode, intermolecular)

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

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