Details of Grant 

EPSRC Reference:	GR/M70902/01
Title:	SEMICLASSICAL WAVEPACKETS FOR MULTI-MODE VIBRATIONAL QUANTIZATION
Principal Investigator:	Child, Professor M
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Researcher Co-Investigators:
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Department:	Oxford Chemistry
Organisation:	University of Oxford
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 1999	Ends:	31 January 2003	Value (£):	174,358
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EPSRC Industrial Sector Classifications:	Chemicals No relevance to Underpinning Sectors
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Summary on Grant Application Form
The computational demands of conventional quantum mechanical techniques for vibrational quantisation are known to scale exponentially with system size, and it is proposed, in the first place, to examine the comparable scaling properties of the recent Herman-Kluck initial value semi-classical wave-packet method. It has the advantage of minimal memory requirements because each trajectory requires storage for only 2n instantaneous co-ordinates and momenta plus a 2nx2n stability matrix, while information of the scalar temporal auto correlation function is accumulated in a vector of order 106 elements. Convergence problems are however expected if the wave-packet is initiated in strongly chaotic regions of phase space. The scaling properties with respect to phase space location are therefore of particular interest - bearing in mind that well resolved experimentally observable progressions will normally be associated with regular classical dynamics. By contrast, classically chaotic motion will give rise at best to clustered progressions, each peak of which contains many individual lines. The wave-packet theory is ideally suited to a complementary study of intramolecular vibrational relaxation (IVR) in such situations, and the second aim is to relate the quantum mechanical IVR mechanism to the classical reaction pathways.
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