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The LCPQ is based at the University of Toulouse. The research at LCPQ covers a large variety of topics dedicated to Theoretical-mostly Quantum- Chemistry and Theoretical Molecular Physics. The LCPQ is member of IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems).

Before 2007 => Look at The Quantum Physics Laboratory HAL-LPQ.

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[hal-02156273] Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

The Tully’s fewest switches surface hopping algorithm is implemented within the framework of the time-dependent density functional based tight binding method (TD-DFTB) to simulate the energy relaxation following absorption of a UV photon by polycyclic aromatic hydrocarbons (PAHs). This approach is used to study the size effect on the ultrafast dynamics in excited states for a special class of PAH species called polyacenes. We determine the dynamical relaxation times and discuss the underlying mechanisms. Our results show that there is a striking alternation in decay times of the brightest singlet state for neutral polyacenes with 3 to 6 aromatic cycles. The alternation corresponds to an order-of-magnitude variation between roughly 10 and 100 fs and is correlated with a qualitatively similar alternation of energy gaps between the brightest state and the state lying just below in energy.

[hal-02468242] Spin adaptation with determinant-based selected configuration interaction


[hal-03102204] On the spin-state dependence of redox potentials of spin crossover complexes


[hal-03096690] Ground and excited electronic states of AuH2via detachment energies on AuH2− using state-of-the-art relativistic calculations


[hal-03095154] Consistent spin decontamination of broken-symmetry calculations of diradicals