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CHEMICAL DYNAMIC OF SMALL MOLECULES INTRAMOLECULAR ENERGY TRANSFER AND CHEMICAL REACTIONS

Objective


Intramolecular dynamics in triatomic and tetraatomic molecules have been studied. Classical mechanical behaviour has been compared to quantum mechanical behaviour at energies where classical chaos predominates in order to elucidate the role of chaos in real molecules. Calculations were performed on the following:
the floppy triatomic molecules lithium cyanide and potassium cyanide;
the van der Waals systems ArHCl and ArCO;
intensities and fluorescence lifetimes and vibrational transitions for regular and chaotic states of lithium cyanide;
the hydrogen cyanide with 2-dimensional and 3-dimensional realistic potential functions.

Classical calculations were performed on acetylene.

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

Birkbeck College, University of London
Address
Malet Street, Bloomsbury
WC1E 7HX London
United Kingdom

Participants (1)

Foundation for Research and Technology-Hellas
Greece
Address

71110 Heraklion-crete