normal mode (anharmonic)

mathematical model

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molecular (or other) vibrations of many-body systems in terms of normal modes, beyond the harmonic approximation

Describing molecular (or other) vibrations of many-body systems in terms of normal modes, beyond the harmonic approximation.

normal mode (harmonic)

This page was built for model: normal mode (anharmonic)

quantum Hamiltonian (normal mode, anharmonic)	$\hat{H} = \frac{1}{2} \sum_{i = 1}^{3 N - 6} ω_{i} ({\hat{p}}_{i}^{2} + {\hat{q}}_{i}^{2}) + \frac{1}{6} \sum_{i j k} ϕ_{i j k} q_{i} q_{j} q_{k} + \frac{1}{24} \sum_{i j k l} ϕ_{i j k l} q_{i} q_{j} q_{k} q_{l}$
	$N$ 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 eigen energy (anharmonic)	$E_{n} = \sum_{r = 1}^{3 N - 6} ω_{r} (n_{r} + \frac{1}{2}) + \sum_{r > s} χ_{r s} (n_{r} + \frac{1}{2}) (n_{s} + \frac{1}{2})$
	$E$ represents quantum eigen energy
	$N$ represents number of particles
	$χ$ represents anharmonicity constant
	$ω$ represents vibration frequency (harmonic)
	$n$ represents quantum number