vibrational frequency shift (2nd order)

Community: MathModDB

mathematical expression

Available identifiers

MaRDI QIDQ6674549

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

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 items linking to vibrational frequency shift (2nd order)

Item	Property
quantum eigen energy (intermolecular)	contains

This page was built for formula: vibrational frequency shift (2nd order)