Dynamics of Electronically Excited States in Gaseous, Cluster and Condensed Media

Dynamics of Electronically Excited States in Gaseous, Cluster and Condensed Media
Author: J. C. Whitehead
Publisher: Royal Society of Chemistry
Total Pages: 500
Release: 1998
Genre: Science
ISBN:

Exploration of the similarities and differences between the dynamics of electronically-excited states in gaseous, cluster and condensed media, focussing on the effect of the medium. The processes involved in studying the dynamics of electronically-excited states include energy transfer, chemical reaction, decomposition to neutral and ionic fragments, proton and electron transfer.

Reaction Dynamics in Clusters and Condensed Phases

Reaction Dynamics in Clusters and Condensed Phases
Author: Joshua Jortner
Publisher: Springer Science & Business Media
Total Pages: 562
Release: 2012-12-06
Genre: Science
ISBN: 9401107866

The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.

Theoretical Studies on the Properties and Dynamics of Electronic Excited States

Theoretical Studies on the Properties and Dynamics of Electronic Excited States
Author: Diptarka Hait
Publisher:
Total Pages: 106
Release: 2016
Genre:
ISBN:

Molecules are rarely found in electronic excited states under standard conditions but such states play a major role in chemical reactions. Computational prediction of properties of such states is hard with standard DFT protocols, as made evident by the failure of linear response TDDFT in predicting energies of charge-transfer excited states with semi-local functionals. Condensed phase dynamics of excited states are even more intractable on account of the computational cost scaling exponentially with the number of condensed phase particles under consideration. However, it is still possible to develop cheap but accurate approximations for properties and dynamics of excited states, and herein we describe some of the methods developed by us along those directions. We first demonstrate that restricted open shell Kohn-Sham (ROKS) calculations with semi-local hybrid functionals give good agreement with experimental absorption energies, emission energies, zero-zero transition energies and singlet-triplet gaps of CT states-unlike TDDFT, which significantly underestimates energy gaps. We then show that is possible to compute the effects of conical intersections on non-adiabatic dynamics of chemical systems by deriving perturbative memory kernels for the linear vibronic coupling model, and employing them to calculate the population dynamics of the Fe(II)-Fe(III) self-exchange reaction. Finally, we present a relationship between perturbation theory traces of the spin-boson model that allows us to obtain the exact solution with arbitrary initial harmonic bath state in the slow bath limit. We then attempt to generalize it to multiple states, and devise a similar trace relationship which makes it trivial to write down closed form expressions for populations and kernels to arbitrary order for any n level system.

The Dynamic Electrode Surface

The Dynamic Electrode Surface
Author:
Publisher: Royal Society of Chemistry
Total Pages: 488
Release: 2002
Genre: Science
ISBN:

The surface dynamics of electrode processes on a wide variety of systems are considered. The topics include reconstruction/relaxation dynamics, surface diffusion and migration, surface bound molecular processes, surface transformations, insertion processes, nucleation phenomena and adsorption/desorption processes. Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned.

Nonlinear Chemical Kinetics

Nonlinear Chemical Kinetics
Author:
Publisher: Royal Society of Chemistry
Total Pages: 444
Release: 2002
Genre: Science
ISBN:

This discussion stimulates interactions between the nonlinear kinetic community and more traditional physical chemists.

The Surface Science of Metal Oxides

The Surface Science of Metal Oxides
Author:
Publisher: Royal Society of Chemistry
Total Pages: 498
Release: 2000
Genre: Science
ISBN:

The surface science of metal oxides is studied using a variety of experimental and theoretical techniques, allowing the geometry, electronic structure, dynamics and the behaviour of the metal oxide-metal interface to be explored. Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned.

Time-resolved Chemistry

Time-resolved Chemistry
Author: John R. Helliwell
Publisher: Royal Society of Chemistry
Total Pages: 430
Release: 2002
Genre: Science
ISBN:

From structure to function. This volume covers different aspects of time-resolved studies and includes discussion of the current knowledge and views in the field.