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Assignment of photoelectron spectra by the help of density functional calculations (1997)

Nyulászi, László ; Veszprémi, Tamás

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 61 (1997), S. 399-403

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ISSN: 0020-7608

Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

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