Vibrational frequency shift (2nd order) (frequency shift of molecular vibrations caused by interaction with surrounding particles from 2nd order non-degenerate perturbation theory)

Community: MathModDB

mathematical expression

Available identifiers

MaRDI QIDQ6674549 FDOQ6674549

Description

The interpretation is based on the coupling of different vibrational normal modes, mediated by the cubic anharmonicity of the intramolecular force field.

Defining Formula: $E_{1,r}^{(2)}-E_{0,r}^{(2)}=\frac{1}{2}\frac{{\varphi }_{rrs}}{{\omega }_s}\frac{\partial U}{\partial q_s}$

$E$ represents quantum eigen energy

$U$ represents intermolecular potential

$\omega$ represents vibration frequency (harmonic)

$\varphi$ represents force constant (anharmonic)

$q$ represents normal coordinate (dimensionless)

Further linked items

Item	Property
quantum eigen energy (intermolecular)	contains

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