One- and Two-Photon Spectra of Platinum Acetylide Chromophores: A TDDFT Study

Abstract

We report one- (OPA) and two-photon absorption (TPA) excitation energies and cross-sections for a series of platinum acetylides using time-dependent density functional theory. Because of the facile rotations of the trimethylphosphinyl and phenylene groups, we apply a Boltzmann-weighted average over thermally accessible conformations to obtain the final spectra, resulting in better agreement with experimental observations. We examine various basis sets and functionals to evaluate their performance in the gas-phase and in solution. Effects of donor and acceptor groups on the OPA and TPA resonances and intensities are also discussed.

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Document Details

Document Type
Technical Report
Publication Date
Sep 28, 2009
Accession Number
ADA513092

Entities

People

  • Kiet A Nguyen
  • Paul N Day
  • Ruth Pachter

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Air Force
  • Air Force Research Laboratories
  • Chromophores
  • Computational Chemistry Methods
  • Computational Science
  • Density Functional Theory
  • Elements
  • Energy
  • Energy Bands
  • Geometry
  • Ground State
  • Laser Pulses
  • Platinum
  • Spectra
  • Two Photon Absorption

Readers

  • Chemistry (specifically Chemical Fluorescence)
  • Organic Chemistry
  • Quantum Chemistry