Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles

Nicholas Valley, Lasse Jensen, Jochen Autschbach, George C. Schatz

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter describes calculations of the Raman and hyperRaman spectra of large molecules and molecules interacting with nanoparticles using time-dependent density functional theory with the Amsterdam density functional (ADF) program package. The ADF code uses Slater basis functions, which provides a very efficient basis set for optical property calculations using density functional theory (DFT). In addition, ADF has special capabilities for determining resonant Raman spectra, which is enabled by the inclusion of excited-state lifetimes in the calculations, and therefore polarizabilities and polarizability derivatives for wavelengths close to resonance can be determined. Specific details of the theory are described, and examples of applications to pyridine (for nonresonant properties) and uracil (for resonant properties) are provided.

Original languageEnglish
Title of host publicationComputational Methods for Large Systems
Subtitle of host publicationElectronic Structure Approaches for Biotechnology and Nanotechnology
PublisherJohn Wiley and Sons
Pages493-514
Number of pages22
ISBN (Print)9780470487884
DOIs
Publication statusPublished - Jul 5 2011

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Keywords

  • Polarizability derivatives, quotient of change - twice the normal-mode step size
  • Raman and HyperRaman spectra, large molecules - nanoparticles, time-dependent DFT and Amsterdam density functional (ADF)
  • Surface-enhanced Raman and HyperRaman spectra - polarizability, perpendicular to surface

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)

Cite this

Valley, N., Jensen, L., Autschbach, J., & Schatz, G. C. (2011). Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles. In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology (pp. 493-514). John Wiley and Sons. https://doi.org/10.1002/9780470930779.ch15