vibrational frequency shift (1st order)

Community: MathModDB

mathematical expression

Available identifiers

MaRDI QIDQ6674548

frequency shift of molecular vibrations caused by interaction with surrounding particles from 1st order non-degenerate perturbation theory

Description

The interpretation is quite straight-forward: Effectively, the intermolecular potential changes the effective force constant of a vibrational normal mode.

Defining Formula: $E_{1,r}^{(1)}-E_{0,r}^{(1)}=\frac{1}{2}\frac{{\partial }^{2}U}{\partial q_r^2}$

$E$ represents quantum eigen energy

$U$ represents intermolecular potential

$q$ represents normal coordinate (dimensionless)

Further items linking to vibrational frequency shift (1st order)

Item	Property
quantum eigen energy (intermolecular)	contains

This page was built for formula: vibrational frequency shift (1st order)