Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method

I. Pápai, A. St-Amant, D. R. Salahub

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Density functional calculations have been performed to determine the equilibrium geometry and normal frequencies of the Pd3(CCH3) cluster (ethylidyne on Pd3). We find promising agreement between the theoretically obtained frequencies and those of experimental studies for CCH3 on the Pd(111) surface. The effect of the metal cluster relaxation on the calculated equilibrium geometry and normal frequencies is examined.

Original languageEnglish
JournalSurface Science
Volume240
Issue number1-3
DOIs
Publication statusPublished - Dec 3 1990

Fingerprint

Lysergic Acid Diethylamide
Molecules
Geometry
Density functional theory
molecules
Metals
metal clusters
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method. / Pápai, I.; St-Amant, A.; Salahub, D. R.

In: Surface Science, Vol. 240, No. 1-3, 03.12.1990.

Research output: Contribution to journalArticle

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