AC/DC analysis: a theoretical protocol to evaluate IR intensities at the atomic level

Download
Favorite this paper
How to cite this paper?
Details
  • Presentation type: Sessão Coordenada PQ - Pesquisador
  • Track: Química Teórica - TEO
  • Keywords: Infrared Intensities; Noble Gas; QTAIM; Hydrogen bond;

Authors:

  • 1 Universidade Tecnológica Federal do Paraná

AC/DC analysis: a theoretical protocol to evaluate IR intensities at the atomic level

Wagner Richter

Universidade Tecnológica Federal do Paraná

Abstract

The outer hydrogen stretches in the HNgX dimers are probably the strongest IR bands ever calculated; Further analyses through the QTAIM/CCTDP model show terms even stronger than the total intensity itself;

Share your ideas or questions with the authors!

Did you know that the greatest stimulus in scientific and cultural development is curiosity? Leave your questions or suggestions to the author!

Sign in to interact

Have a question or suggestion? Share your feedback with the authors!