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Atomic and Molecular Properties

Properties of free atoms and molecules are important input data for modeling processes in systems including gas (plasma) phases. Numerous extensive databases on various atomic and molecular properties can be found; however, the accuracy of the available data is not always known. Furthermore, gaps in the required information are not rare even for rather simple molecules. Kintech Lab experts can assess the reliability of the existing data and calculate missing properties listed below using advanced methods of electronic structure theory, competitive with (and often exceeding in the accuracy of results) expensive experimental studies.

  • Energetic Properties
    • atomic energy levels
    • potential energy surfaces of molecules in the ground and excited electronic states
    • vibrational characteristics
    • rotational characteristics (rotational constants, barriers for internal rotations)
    • electron affinities
    • ionization potentials
  • Electric Properties
    • dipole moment
    • polarizability
    • quadrupole moment
  • Spectroscopic Properties
    • atomic and molecular spectra
    • probabilities of radiative transitions in atoms and molecules (transition dipole moments, oscillator strengths)
    • radiation line broadening parameters

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