Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it-Reference-Cited by-同舟云学术

Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it

Published:2022 Issue:25 Volume:24 Page:15158-15172
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Manzhos Sergei¹^ORCID,Ihara Manabu¹^ORCID

Affiliation:

1. School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama 2-12-1, Meguro-ku, Tokyo 152-8552, Japan

Abstract

Anharmonic effects are important in adsorbed molecules even as harmonic calculations continue to dominate computed vibrational spectra in applications. We consider perspectives of application of anharmonic methods to adsorbed molecules.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01389D

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