[A quantum chemical study of pi-back-donation bond and Raman intensity of 1 sigma + electronic state of Pt-CO molecule]

Guang Pu Xue Yu Guang Pu Fen Xi. 2000 Dec;20(6):793-6.
[Article in Chinese]

Abstract

The Raman spectroscopic properties of Pt-CO molecule have been investigated based on the electronic state 1 sigma + determined by the HF and B3LYP methods. The result shows that the calculated stretching vibrational frequencies of the Pt-C and C-O bonds depend on the method and the basis sets used. It indicates that it is important to adopt an appropriate method to describe pi-donation and pi-back-donation bond. The result of the differential Raman scattering cross section for the stretching vibrations of the Pt-C and C-O bond shows that the latter is significantly larger value compared to the former.

Publication types

  • English Abstract
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Carbon Monoxide / chemistry*
  • Electrochemistry
  • Mathematics
  • Models, Molecular
  • Platinum / chemistry*
  • Quantum Theory
  • Spectrum Analysis, Raman
  • Structure-Activity Relationship
  • Vibration

Substances

  • Platinum
  • Carbon Monoxide