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Assignment of photoelectron spectra by the help of density functional calculations

✍ Scribed by László Nyulászi; Tamás Veszprémi

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
124 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

First adiabatic and vertical ionization energies were calculated by the density functional method using Becke's correlated functional for water, ammonia, the silyl radical, fivemembered heterocycles, and naphtalene. The structure of the ionic ground state and that of the neutral was optimized separately. The calculated ionization energies and harmonic frequencies are in acceptable agreement with the observed values. The calculated geometrical changes are in agreement with the information deduced from the photoelectron spectra.

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