quantum eigen energy (intermolecular)

Community: MathModDB

mathematical expression

Available identifiers

MaRDI QIDQ6674525

FDOQ6674525 eigenenergies of molecular vibrations, including the effects of intermolecular vibrations

Description

For simplicity, here only for a chromophore interacting with solvent molecules of a different species. Hence, only non-degenerate perturbation theory (up to 2nd order) is used here. First and second order results for the 0->1 vibrational frequency|energy shifts are given as two separate formulations.

List of contained entities

vibrational frequency shift (1st order)	$E_{1,r}^{(1)}-E_{0,r}^{(1)}=\frac{1}{2}\frac{{\partial }^{2}U}{\partial q_r^2}$
	$E$ represents quantum eigen energy
	$U$ represents intermolecular potential
	$q$ represents normal coordinate (dimensionless)
vibrational frequency shift (2nd order)	$E_{1,r}^{(2)}-E_{0,r}^{(2)}=\frac{1}{2}\frac{{\varphi }_{rrs}}{{\omega }_s}\frac{\partial U}{\partial q_s}$
	$E$ 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 quantum eigen energy (intermolecular)

Item	Property
normal mode (intermolecular)	contains

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