skip to main content

SciTech ConnectSciTech Connect

Title: A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)

We suggest a novel method for systematic improvement of anharmonic adsorbate frequencies based on a fragment approach. The calculations are carried out by considering the adsorbed molecule separately and computing an energy correction using high-level ab initio method in addition to a standard calculation of the whole adsorbed system using quantum mechanical techniques with periodic boundary conditions. We demonstrate its reliability for a C{sub 2}H{sub 2} molecule chemisorbed on a Cu(001) surface. We also show that the accuracy of the presented approach with a suitable description of the periodic surface depends mainly on the accuracy of the high-level ab initio method used to describe the adsorbate molecule. Moreover, our technique potentially allows to predict adsorbate vibrational spectra with spectroscopic accuracy.
Authors:
;  [1]
  1. Department of Chemistry, University of Hull, Cottingham Road, Kingston upon Hull, HU6 7RX (United Kingdom)
Publication Date:
OSTI Identifier:
22251294
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 21; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; ACETYLENE; CHEMISORPTION; PERIODICITY; RELIABILITY; SPECTRA; SURFACES