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À propos de : Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrationsof Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene,Cyanodiacetylene, and Dicyanoacetylene        

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  • Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrationsof Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene,Cyanodiacetylene, and Dicyanoacetylene
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  • The predictive reliability of calculations of the excitation energies, geometries, and vibration frequencies forthe lower singlet states of NCCCCN is tested by similar calculations on well-characterized states of HCCCCH,HCCCN, NCCN, HCCCCCCH, and HCCCCCN. Their performance encourages confidence in the predictionsfor the so far unanalyzed first singlet transition of NCCCCN.
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