An experimental and computational study of the valence photoelectron spectra of halogenated pyrimidines

Molecular Physics

Volumn 107, Issue 19, 2009, Pages 2025-2037

  O'Keeffe, Patrick ^a   Bolognesi, Paola ^a   Casavola, Anna Rita ^a   Catone, Daniele ^b   Zema, Nicola ^b   Turchini, Stefano ^b   Avaldi, Lorenzo ^a  

^a CNR   (Italy)

^b CNR   (Italy)

Author keywords

Density functional theory; Electron propagator theory; Halogenated pyrimidines; Photoelectron spectra; Substituent effects

Indexed keywords

AB INITIO QUANTUM CHEMICAL METHODS; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL METHODS; ELECTRON PROPAGATOR THEORY; HALOGEN ATOMS; HALOGENATED PYRIMIDINES; ORBITALS; PHOTOELECTRON SPECTRA; PHOTOELECTRON SPECTRUM; PYRIMIDINE RING; QUASI-PARTICLE APPROXIMATION; SUBSTITUENT EFFECTS; THIRD-ORDER; VERTICAL IONIZATION ENERGY;

BINDING ENERGY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; HALOGEN ELEMENTS; HALOGENATION; MOLECULAR MODELING; MOLECULAR ORBITALS; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; POTENTIAL ENERGY; ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 70349459688     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903120328     Document Type: Article

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