Jump to main content
Jump to site search

Issue 34, 2007
Previous Article Next Article

Automated parameter optimization in modeling absorption spectra and resonance Raman excitation profiles

Author affiliations

Abstract

An automated method is described for optimizing the molecular parameters in simultaneous modeling of optical absorption spectra and resonance Raman excitation profiles. The method utilizes a previously developed Fortran routine that calculates absorption spectra and Raman excitation profiles for polyatomic molecules in solution from a model for the potential energy surfaces and spectral broadening mechanisms. It is combined here with an optimization routine from the commercial MATLAB package that iteratively adjusts the parameters of the molecular model to minimize the least-squared error between calculated and experimental spectra. Optimizations that typically require days to weeks of human time when performed interactively can be accomplished automatically in less than an hour of computer time. The method can handle large molecules (we show results for as many as 23 Raman-active modes) and mixtures of spectral broadening mechanisms (lifetime, Brownian oscillator, and inhomogeneous), and is robust toward noise or missing data points.

Graphical abstract: Automated parameter optimization in modeling absorption spectra and resonance Raman excitation profiles

Back to tab navigation

Supplementary files

Article information


Submitted
11 May 2007
Accepted
20 Jun 2007
First published
06 Jul 2007

Phys. Chem. Chem. Phys., 2007,9, 4785-4792
Article type
Paper

Automated parameter optimization in modeling absorption spectra and resonance Raman excitation profiles

E. Shorr and A. Myers Kelley, Phys. Chem. Chem. Phys., 2007, 9, 4785
DOI: 10.1039/B707138H

Social activity

Search articles by author

Spotlight

Advertisements