Publication

Electronic solvation dynamics in non-polar supercritical fluids

Majed Chergui
2004
Conference Papers

Abstract

The excitation of the Rydberg states is used to study the nonpolar solvation dynamics in supercrit. fluids (SCFs). The system NO in supercrit. Ar serves as the model system. First, the steady-state, absorption and fluorescence spectra of the NO X 2P-A 2S+(3ss) Rydberg transition were recorded in the supercrit. domain of Ar. Then, mol.-dynamics simulations were carried out to explore the details of the structural rearrangements and solvation dynamics upon the excitation of the Rydberg state. The validity of the MD simulations was checked by reproducing the steady-state spectroscopical observables. Esp., the influence of the near crit., local d. fluctuations on the solvation dynamics was analyzed. The differences between the time-dependent Stokes shift (TDSS) and the equil. transition energy correlation function (ECF) are used for the anal. [on SciFinder (R)]

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https://infoscience.epfl.ch/entities/publication/7eaf8d74-492e-4e52-b43d-50f4c543ed9a

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Majed Chergui
2004
Conference Papers

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/7eaf8d74-492e-4e52-b43d-50f4c543ed9a

About this result

Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Rydberg constant

In spectroscopy, the Rydberg constant, symbol for heavy atoms or for hydrogen, named after the Swedish physicist Johannes Rydberg, is a physical constant relating to the electromagnetic spectra of an atom. The constant first arose as an empirical fitting parameter in the Rydberg formula for the hydrogen spectral series, but Niels Bohr later showed that its value could be calculated from more fundamental constants according to his model of the atom.

Rydberg formula

In atomic physics, the Rydberg formula calculates the wavelengths of a spectral line in many chemical elements. The formula was primarily presented as a generalization of the Balmer series for all atomic electron transitions of hydrogen. It was first empirically stated in 1888 by the Swedish physicist Johannes Rydberg, then theoretically by Niels Bohr in 1913, who used a primitive form of quantum mechanics. The formula directly generalizes the equations used to calculate the wavelengths of the hydrogen spectral series.

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Electronic solvation dynamics in non-polar supercritical fluids

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