Expand this Topic clickable element to expand a topic
Skip to content
Optica Publishing Group

Simulations of ground and excited state X-ray absorption spectra for molecules in solution: The role of the solvent

Not Accessible

Your library or personal account may give you access

Abstract

The implementation of time-resolved X-ray absorption spectroscopy (XAS) requires pushing the boundaries of traditional theoretical approaches for simulating X-ray spectra. In particular for the XAS of molecules in solution there are numerous examples where it is important to include the effect of the solvent in the analysis of the spectra. Here we present a theoretical investigation of analysing both the EXAFS and XANES of metal complexes, with a particular focus upon PtPOP[, 1, 2, 3] and Cu(dmp)2[∗∗, 4, 5], which provide a challenge for theoretical approaches.

© 2012 Optical Society of America

PDF Article
More Like This
X-ray Absorption Spectroscopy of Elements of Z ≤ 10 Using a Free-EIectron Laser Source

Steven D. Conradson
WB5 Free-Electron Laser Applications in the Ultraviolet (FEL) 1988

Molecular Structural Dynamics in Solution Revealed by Picosecond Time-Resolved XAFS

Shin-ichi Adachi, Tokushi Sato, and Shunsuke Nozawa
IW2D.4 International Conference on Ultrafast Structural Dynamics (ICUSD) 2012

Picosecond X-ray Absorption Spectroscopy of Photochemical Transient Species in Solution

Munira Khalil, Matthew A. Marcus, Amanda L. Smeigh, James K. McCusker, Henry H. W. Chong, and Robert W. Schoenlein
WD5 International Conference on Ultrafast Phenomena (UP) 2006

Select as filters


Select Topics Cancel
© Copyright 2024 | Optica Publishing Group. All Rights Reserved