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Assignment of photoelectron spectra by the help of density functional calculations
Author(s) -
Nyulászi László,
Veszprémi Tamás
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:3<399::aid-qua6>3.0.co;2-r
Subject(s) - adiabatic process , density functional theory , ionization , chemistry , spectral line , x ray photoelectron spectroscopy , ionization energy , ground state , ionic bonding , atomic physics , hybrid functional , computational chemistry , molecular physics , ion , physics , nuclear magnetic resonance , thermodynamics , quantum mechanics , organic chemistry
Abstract First adiabatic and vertical ionization energies were calculated by the density functional method using Becke's correlated functional for water, ammonia, the silyl radical, five‐membered 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. © 1997 John Wiley & Sons, Inc.