### 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 language | English |
---|---|

Title of host publication | Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology |

Publisher | John Wiley and Sons |

Pages | 493-514 |

Number of pages | 22 |

ISBN (Print) | 9780470487884 |

DOIs | |

Publication status | Published - Jul 5 2011 |

### Fingerprint

### 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

*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

**Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles.** / Valley, Nicholas; Jensen, Lasse; Autschbach, Jochen; Schatz, George C.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

*Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology.*John Wiley and Sons, pp. 493-514. https://doi.org/10.1002/9780470930779.ch15

}

TY - CHAP

T1 - Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles

AU - Valley, Nicholas

AU - Jensen, Lasse

AU - Autschbach, Jochen

AU - Schatz, George C

PY - 2011/7/5

Y1 - 2011/7/5

N2 - 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.

AB - 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.

KW - Polarizability derivatives, quotient of change - twice the normal-mode step size

KW - Raman and HyperRaman spectra, large molecules - nanoparticles, time-dependent DFT and Amsterdam density functional (ADF)

KW - Surface-enhanced Raman and HyperRaman spectra - polarizability, perpendicular to surface

UR - http://www.scopus.com/inward/record.url?scp=84886577517&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84886577517&partnerID=8YFLogxK

U2 - 10.1002/9780470930779.ch15

DO - 10.1002/9780470930779.ch15

M3 - Chapter

AN - SCOPUS:84886577517

SN - 9780470487884

SP - 493

EP - 514

BT - Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

PB - John Wiley and Sons

ER -