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Research topic:

Quantum direct dynamics methods to study nonadiabatic photochemistry and to simulate coherent control.

Methodology:

Identification of a subspace of degrees of freedom, in order to describe photochemical processes in reduced dimensionality.

Development of the part of the code, in the Heidelberg MCTDH package, dealing with the vMCG method and its application to on-the-fly wavepacket propagation on coupled CASSCF potential energy surfaces (OpenMP parallelisation, database implementation, symmetry-permutation reduction).

Computation methods:

• Variational Multi Configuration Gaussian (vMCG) wavepacket propagations (Heidelberg MCTDH package),

• Multi Configuration Time Dependent Hartree (MCTDH) wavepacket propagations (Heidelberg MCTDH package),

• Complete Active Space Self-Consistent Field (CASSCF) quantum chemistry calculations (GAUSSIAN),

• Molecular Mechanics - Valence Bond (MMVB) semi-classical (surface hopping) trajectories (GAUSSIAN).

Applications:

• vMCG/CASSCF quantum direct dynamics benchmarking on NOCl photodissociation,

• vMCG/CASSCF quantum direct dynamics study of the S0/S1 photochemistry of benzene in order to get prospective insight on coherent control experiments carried out in Helen Fielding's group.

Collaborations:

• vMCG code: Dr Graham Worth, school of chemistry, University of Birmingham,

• femtochemistry experiments: Prof. Helen Fielding's ultrafast dynamics group, department of chemistry, University College London.

Links:

• Graham Worth's group

• Helen Fielding's group

• The MCTDH Heidelberg package

"Quantum dynamics simulations of photodissociation reactions" B. Lasorne, M. C. Bacchus-Montabonel, N. Vaeck and M. Desouter-Lecomte Int. J. Quant. Chem. 106 (3), 670-675 2006 doi: 10.1002/qua.20829

"Wave packets in a bifurcating region of an energy landscape: Diels-Alder dimerization of cyclopentadiene" B. Lasorne, G. Dive and M. Desouter-Lecomte J. Chem. Phys. 122 (18), 184304 2005 doi: 10.1063/1.1891726

"Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -->CNH isomerization" B. Lasorne, F. Gatti, E. Baloitcha, H. D. Meyer and M. Desouter-Lecomte J. Chem. Phys. 121 (2), 644-654 2004 doi: 10.1063/1.1760713

"Nonadiabatic interactions in wave packet dynamics of the bromoacetyl chloride photodissociation" B. Lasorne, M. C. Bacchus-Montabonel, N. Vaeck and M. Desouter-Lecomte J. Chem. Phys. 120 (3), 1271-1278 2004 doi: 10.1063/1.1633759

"Non-adiabatic effects in the photodissociation of bromoacetyl chloride" M. C. Bacchus-Montabonel, N. Vaeck, B. Lasorne and M. Desouter-Lecomte Chem. Phys. Lett. 374 (3-4) 307-313 2003 doi: 10.1016/S0009-2614(03)00606-7

"Wave packet dynamics along bifurcating reaction paths" B. Lasorne, G. Dive, D. Lauvergnat and M. Desouter-Lecomte J. Chem. Phys. 118 (13), 5831-5840 2003 doi: 10.1063/1.1553978

"Cumulative reaction probability by constrained dynamics: H transfer in HCN, H2CO, and H3CO" E. Baloïtcha, B. Lasorne, D. Lauvergnat, G. Dive, Y. Justum and M. Desouter-Lecomte J. Chem. Phys. 117 (2), 727-739 2002 doi: 10.1063/1.1481857