Journal of Structural Chemistry

, Volume 50, Issue 1, pp 10–17 | Cite as

General method to simulate molecular processes involving complex interactions between combining subsystems

  • L. A. GribovEmail author
  • V. I. Baranov


We consider the transformation process of one molecular subsystem into another (for example, structural isomer-isomer transformation) under the condition of a group of close levels in the first subsystem that have the energy on average coincident with the mean energy of the second subsystem (quasi-degeneration). It is shown that, similar to the previously discussed resonance between two levels of two subsystems, it is also possible in this case to compose an oscillating wave packet leading to a resonant transition from one subsystem to another. The calculation procedure is described that can be applied to atomic ensembles of any complexity with any number of quasi-resonant levels.


chemical transformations quasi-resonance wave packet 


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  1. 1.
    L. A. Gribov and V. I. Baranov, Theory and Methods to Calculate Molecular Processes: Spectra, Chemical Transformations, and Molecular Logic [in Russian], Komkniga, Moscow (2006).Google Scholar
  2. 2.
    L. A. Gribov, J. Struct. Chem., 49, No. 2, 193–196 (2008).CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Institute of Geochemistry and Analytical ChemistryRussian Academy of SciencesMoscowRussia

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