Field Induced Vibrational Frequency Shifts of CO and CN Chemisorbed on Cu(100).

Abstract

Analysis of ab initio cluster wave functions show that the shifts in the vibrational frequencies of CO/Cu and CN/Cu due to an applied electric field arise dominantly from a stark effect. The CN bonding is largely ionic while CO has a large contribution from a dative covalent pi bond and consequently the Stark effect mechanisms significantly different. Keywords; Adsorption; Copper; Carbon monoxide; Cyanide.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 1986
Accession Number
ADA175164

Entities

People

  • C. J. Nelin
  • H. Seki
  • M. R. Philpott
  • P.s. Bagus
  • W. Mueller

Organizations

  • International Business Machines Corporation (Armonk, NY)

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • California
  • Charge Transfer
  • Chemical Bonds
  • Covalent Bonds
  • Dipole Moments
  • Electric Fields
  • Electrochemical Cells
  • Frequency
  • Frequency Shift
  • Geometry
  • Military Research
  • Perturbation Theory
  • Perturbations
  • Security
  • Stark Effect
  • State Governments
  • Wave Functions

Readers

  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry