Instantaneous pair theory for high-frequency vibrational energy relaxation in fluids

Instantaneous Pair Theory for High–Frequency Vibrational Energy Relaxation in Fluids

Notwithstanding the long and distinguished history of studies of vibrational energy relaxation, exactly how it is that high frequency vibrations manage to relax in a liquid remains somewhat of a mystery. Both experimental and theoretical approaches seem to say that there is a natural frequency range associated with intermolecular motion in liquids, typically spanning no more than a few hundred ...

Vibrational energy relaxation in classical fluids. II. High-frequency spectra in liquids

A procedure is outlined to determine high-frequency spectra of classical liquids interacting via Lennard-Jones and similar potentials and applied to the problem of vibrational energy relaxation. The theory is based on analytical expressions derived for spherical particles in gases @Paper I, D. Schwarzer and M. Teubner, J. Chem. Phys. 116, 5680 ~2002!# and is extended to the dense liquid phase b...

Vibrational energy relaxation in proteins.

An overview of theories related to vibrational energy relaxation (VER) in proteins is presented. VER of a selected mode in cytochrome c is studied by using two theoretical approaches. One approach is the equilibrium simulation approach with quantum correction factors, and the other is the reduced model approach, which describes the protein as an ensemble of normal modes interacting through nonl...

Vibrational frequency shifts in dense molecular fluids

Vibrational energy relaxation rate constants from linear response theory

A new approach for the calculation of vibrational energy relaxation rate constants is introduced. The new approach is based on linear response theory, and is shown to have several distinct advantages over the standard Landau–Teller formula, which is based on the Bloch–Redfield theory, namely: ~1! weak system–bath coupling is not assumed; ~2! selectivity in choosing the vibrational energy relaxa...