Energetic Properties of Atoms and Molecules
The energetic properties of individual atoms and molecules are important for modeling most physicochemical processes. Gas-phase thermodynamics at the atomistic level is determined by the ensemble of energy data; moreover, in many cases the analysis of energy parameters is sufficient for the choice between various hypotheses on process mechanisms. We can evaluate energy parameters listed below using the quantum chemistry methods, including such difficult cases as the evaluation of electron affinities of neutral molecules. Our expertise also covers studies of electronically excited states and calculations of heavy element compounds.
- atomic energy levels
- potential energy surfaces of molecules in the ground and excited electronic states
- vibrational levels
- rotational characteristics (rotational constants, barriers for internal rotations)
- electron affinities
- ionization potentials
Examples:
Intermediate data preparation for the ground electronic state of AlH
General case of internal rotation in polyatomic molecules
Ab initio electron affinity calculations for aluminium chlorides
