Vibrational frequency shift (1st order)

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

formula

MaRDI QIDQ6674548FDOCommunityMathModDB

Description

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

Formula(s) and Quantities

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

$E$ represents quantum eigen energy

$U$ represents intermolecular potential

$q$ represents normal coordinate (dimensionless)

Further links

Item	Property
quantum eigen energy (intermolecular)	contains

---

---

Edit vibrational frequency shift (1st order) item

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