Vibrational frequency shift (2nd order)

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

formula

MaRDI QIDQ6674549FDOCommunityMathModDB

Description

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

Formula(s) and Quantity(-ies)

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

$E$ represents quantum eigen energy

$U$ represents intermolecular potential

$\omega$ represents vibration frequency (harmonic)

$\varphi$ represents force constant (anharmonic)

$q$ represents normal coordinate (dimensionless)

Further link(s)

Item	Property
quantum eigen energy (intermolecular)	contains

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