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Interaction Characteristics

Interactions between atoms and molecules should usually be carefully taken into account in modeling systems of technological interest. The conventional molecular mechanics approaches widely used to simulate the properties and behavior of complex systems are limited by their parametrization and fail to treat numerous classes of systems. The evaluation of interaction parameters by advanced electronic-structure methods proposed by Kintech can solve this problem.

When considering high-temperature and plasma technological processes, one should take into account the interaction of electronically excited species and that of molecules and atoms with electrons. We can propose reliable models for this kind of interactions as well.

  • interaction potentials between molecules 
  • electronic potential energy surfaces for chemical reactions involving neutral molecules and molecular ions
  • quasistationary potential surfaces of negative ions determining characteristics of electron-molecule collisions

Potential energy curves, electronic transitions and simulation of electronic emission and absorpton spectra of metal halogenide molecules

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