Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2479-2491

  Farrokhpour, Hossein ^a,b   Fathi, Fariman ^a  

^a ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

^b LABORATÓRIO NACIONAL DE LUZ SÍNCROTRON   (Brazil)

Author keywords

caffeine; direct SAC CI; He I photoelectron spectrum; hypoxanthine; ionization; photoelectron spectroscopy; SAC CI method; xanthine

Indexed keywords

CAFFEINE; DIRECT SAC-CI; HE-I PHOTOELECTRON SPECTRUM; HYPOXANTHINE; SAC-CI METHOD; XANTHINE;

PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; QUANTUM THEORY;

PHOTOELECTRON SPECTROSCOPY;

CAFFEINE; HYPOXANTHINE; XANTHINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PHOTOCHEMISTRY; QUANTUM THEORY; THEORETICAL MODEL;

CAFFEINE; COMPUTER SIMULATION; HYPOXANTHINE; MODELS, MOLECULAR; MODELS, THEORETICAL; PHOTOCHEMISTRY; QUANTUM THEORY; XANTHINE;

EID: 79958820979     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21832     Document Type: Article

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