Electronic spectrum of 2-pyridone+: Ab initio and time-dependent density functional calculations

International Journal of Quantum Chemistry

Volumn 110, Issue 3, 2010, Pages 498-504

  Hammoutene D ^a   Hochlaf, M ^b   Ciofini, I ^c   Adamo, C ^c  

^a UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^b Université Paris Est Créteil   (France)

^c PSL RESEARCH UNIVERSITY   (France)

Author keywords

Ab initio; Electronic spectrum; TD DFT

Indexed keywords

2-PYRIDONES; AB INITIO; BASIS SETS; CAS-SCF; COMPARATIVE STUDIES; DFT METHOD; ELECTRONIC SPECTRUM; MOLECULAR SPECIES; MULTI-CONFIGURATION METHOD; TIME-DEPENDENT DENSITY; VERTICAL EXCITATION ENERGY;

ELECTRONIC STATES;

PROBABILITY DENSITY FUNCTION;

EID: 73549119254     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22038     Document Type: Article

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