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

Á I. Kiss, I. Lukovits

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Calculations have been performed by using the semi-empirical all-valence-electron NDDO method for the molecules ethylene, formaldehyde, formyl fluoride, carbonyl fluoride, butadiene, acrolein, glyoxal, acryloyl fluoride, acrylic acid, glyoxalic acid and oxalic acid. The conformational stability of the conjugated systems were correctly reproduced with the exception of acrolein and acryloyl fluoride. The calculated dipole moments are in good qualitative agreement with the experimental values. It has been found that the ionization potentials are higher by a factor of 1.35 than the experimental ones. The singlet-singlet and singlet-triplet transition energies and oscillator strengths of ethylene, formaldehyde and formyl fluoride are presented. A factor of 1.46 is needed for good agreement with the experimental transition energies.

Original languageEnglish
Pages (from-to)169-175
Number of pages7
JournalChemical Physics Letters
Volume65
Issue number1
DOIs
Publication statusPublished - Aug 1 1979

Fingerprint

Fluorides
electronic spectra
Acrolein
fluorides
Conformations
Formaldehyde
Molecules
Glyoxal
Oxalic Acid
molecules
formaldehyde
Ionization potential
Dipole moment
ethylene
acids
oxalic acid
acrylic acid
butadiene
Electrons
ionization potentials

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Investigation of the conformation and electronic spectra of simple organic molecules by the NDDO method. / Kiss, Á I.; Lukovits, I.

In: Chemical Physics Letters, Vol. 65, No. 1, 01.08.1979, p. 169-175.

Research output: Contribution to journalArticle

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