UV/vis-to-IR Photonic Down Conversion Mediated by Excited State Vibrational Polaritons: DFT Data

Published: 24 April 2023| Version 1 | DOI: 10.17632/bvy8mt8ty9.1
Contributors:
connor weatherly,
,
, Justin Provazza

Description

QChem 5.3 output files from DFT calculations of pyrene and 1-pyreneacetic acid along with .xyz files giving the ground state optimized geometry for both molecules. Files ending in "_geoopt_freq.out" are the output files of the ground state geometry optimization and frequency analysis; files ending in "_force.out" are the output files giving the forces of the first electronic excited state on the nuclei; files ending in "_esVib_gsGeo.out" are the output files of the first excited state frequency analysis at the ground state geometry.

Files

Steps to reproduce

See the supplementary information for details on reproducing DFT calculations and corresponding absorption spectra.

Institutions

Northwestern University

Categories

Density Functional Theory

Funders

  • Center for Molecular Quantum Transduction
    Grant ID: DE-SC0021314
  • National Science Foundation Graduate Research Fellowship
    Grant ID: DGE-2234667

Licence