ZEKE spectroscopy and theoretical calculations of copper-methylamine complexes

Jun Miyawaki, Ko Ichi Sugawara, Shenggang Li, Dong Sheng Yang

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The copper-monomethylamine and -dimethylamine complexes were produced in a supersonic jet and examined using single-photon zero kinetic energy (ZEKE) photoelectron spectroscopy and theoretical calculations. The adiabatic ionization potentials (I.P.) of the complexes and vibrational frequencies of the corresponding ions were measured from their ZEKE spectra. The equilibrium geometries, binding energies, and vibrational frequencies of the neutral and ionized complexes were obtained from MP2 and B3LYP calculations. The observed vibrational frequencies of the ionic complexes were well-reproduced by both calculations, whereas the Franck-Condon intensity patterns of the spectra were simulated better by MP2 than B3LYP. The observed I.P. and vibrational frequencies of the Cu-NH n(CH 3) 3-n (n = 0-3) complexes were compared, and methyl substitution effects on their ZEKE spectra were discussed.

Original languageEnglish
Pages (from-to)6697-6701
Number of pages5
JournalJournal of Physical Chemistry A
Volume109
Issue number30
DOIs
StatePublished - Aug 4 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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