Simulation of two-dimensional infrared spectra by numerical integration of the schrodinger equation

Thornas la Cour Jansen*, Jasper Knoester

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

A method is presented for simulating infrared absorption and two-dimensional infrared spectra including dynamical effects as motional narrowing, population transfer and reorientation. Interactions between the considered vibrations and the surrounding bath give rise to these effects. These interactions are accounted for using an exciton model by combining electrostatic models with density functional theory calculations. The method is demonstrated for the spectral simulation of the amide I band of dialanine peptide in heavy water and is currently used to simulate spectra of a twelve-residue peptide.

Original languageEnglish
Title of host publicationRECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B
EditorsT Simos, G Maroulis
Place of PublicationLEIDEN
PublisherVSP BV-C/O BRILL ACAD PUBL
Pages1218-1221
Number of pages4
ISBN (Print)978-90-04-15542-8
Publication statusPublished - 2006
EventInternational Conference on Computational Methods in Science and Engineering - , Greece
Duration: 27-Oct-20061-Nov-2006

Publication series

NameLECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES
PublisherVSP BV-C/O BRILL ACAD PUBL
Volume7A-B
ISSN (Print)1573-4196

Other

OtherInternational Conference on Computational Methods in Science and Engineering
Country/TerritoryGreece
Period27/10/200601/11/2006

Keywords

  • 2D infrared spectroscopy
  • population transfer
  • infrared lineshapes
  • peptides
  • SPECTROSCOPY
  • DYNAMICS
  • TRIALANINE
  • PEPTIDES
  • WATER

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