The Enskog theory for classical vibrational energy relaxation in fluids with continuous potentials
نویسندگان
چکیده
منابع مشابه
The Enskog theory for transport coefficients of simple fluids with continuous potentials
The Enskog theory for the self-diffusion coefficient for fluids with continuous potentials, such as the Lennard-Jones, is developed. Starting from the Green–Kubo formula ~rather than the conventional kinetic equation! and introducing the similar assumptions upon which the Boltzmann equation is based, we derived a general expression for the memory kernel and the self-diffusion coefficient. The n...
متن کاملVibrational 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...
متن کاملInstantaneous 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 ...
متن کاملVibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods.
We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can...
متن کاملVibrational 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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1392360