Investigation of the conformation and electronic spectra of simple organic molecules by the NDDO method

✍ Scribed by Á.I. Kiss; I. Lukovits

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 601 KB
• Volume: 65
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)80151-7

✦ Synopsis

Calculations hsve been performed by using the semi-empirical all-valenceeiectron NDDO method for the molecules ethylene. formaIdehyde, formyi fluoride, carbonyl fluoride, butadiene. acrolein , glyoxal. acrylo~ 1 fluoride, acrylic acid. @yo\aIic acid and oxalic acid. The conformational stability of the conjugated systems were correctly reproduced 1% ith the exception of acrolein and acr) loyl fluoride-The calculated dipole moments are in good qualitatiw agreement with the ox-perimenta1 values. It has been found that the ionization potentialsare higher by a factor of 1.35 than the e\perimentaI ones. The singlet-singlet and sirgtet--triplet transition eneqies and oscdIator strenghs of ethylene, formaldehyde and formyl fluoride are presented. A factor of l-46 is needed for good agreement with the experimental transition energies.