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Results:

2011 October - December

• Several advanced searches were performed in the corresponding scientific literature in order to identify the most suitable theoretical methods which could reasonable describe the excited state of medium size molecular systems. The main conclusion of these studies was that methods like Laplace Transformed Density Fitting Local CC2 (LT-DF-LCC2) or multi-configurational self-consistent field with F₁₂ approximation (MRCI-F₁₂) could be proper solutions to compute the vertical excitation energies.
• The computation of the reaction pathways between different conical intersection and equilibrium geometry points was performed in case of 5-benzylurcil (5BU) molecular system.
• The calculation of the vertical excitation energies in case of 6-benzylurcil (6BU) molecular system using the SA-CASSCF method, as well as using higher-level methods, such as CASPT2, MRCI, LT-DF-LCC2 and EOM-CCSD was started.

2012 January - December

• The calculation of the vertical excitation energies in case of 6BU molecular system started in the previous reporting period was continued.
• We performed calculations for searching the critical points (equilibrium geometries, conical intersections (CI)) and avoided crossings (AC)) on different excited state potential energy surfaces in case of 6BU molecular system.
• A scientific article including results for vertical excitation energies, equilibrium geometries at different electronic excited state levels, CIs between potential energy surfaces in case of 5BU molecular system was elaborated and submitted for publication in Physical Chemistry Chemical Physics Journal. The results were also presented at the Central European Symposium on Theoretical Chemistry conference in Mariapfarr, Austria.
• Real-time time-dependent Density Functional Calculations were performed in order to simulate laser-molecule interaction in real time scale for 5BU and 6BU molecular systems.
• To elucidate the source of instabilities in searching conical intersection points (discontinuity problems), we have joined an international research group whom main topics was to "diabatize" adiabatic potential energy surfaces around the conical intersection points. The real case of study was made for the F + H₂ system.

2013 January - December

• Real-time time-dependent Density Functional Calculations were carried on to simulate laser-molecule interaction in real time scale for 5BU and 6BU molecular systems.
• In the next stage we performed calculations for obtaining the vertical excitation energies in case of acetophenone molecular system. This is followed by calculations for for searching the critical points (equilibrium geometries, CIs, ACs and inter-system crossing (ISC) on different excited state potential energy surfaces.
• Calculations for obtaining the vertical excitation energies were carried on in case of benzophenone molecular system, followed by calculations for for searching the equilibrium geometries on different excited state potential energy surfaces.
• The theoretical UV spectra and the vertical excitation energies for octyl methoxycinnamate were computed and the most intense electronic transitions were identified.

2014 January - September

• We have completed calculations in case of benzophenone for searching the critical points (equilibrium geometries, CIs, ACs and ISCs) on different excited state potential energy surfaces.
• A scientific article including results for real-time time-dependent Density Functional Calculations to simulate laser-molecule interaction in real time scale for 5BU and 6BU molecular systems was elaborated and submitted for publication in Physical Chemistry Chemical Physics Journal.
• Another paper including results for vertical excitation energies, equilibrium geometries at different electronic excited state levels, CIs between potential energy surfaces and spin-orbit couplings between singlet and triplet excited electronic states in case of acetophenone and benzophenone molecular systems is currently under elaboration and will be submitted to a highly ranked journal.
• The theoretical UV spectra and the vertical excitation energies for bis(2-ethylhexyl)-phthalate and ortho-phthalat were computed and the most intense electronic transitions were identified. The geometrical stability of the molecules in their excited state is also discussed.

Progress Reports:

1. October - December 2011 PDF (in Romanian)

2. January - December 2012 PDF (in Romanian)

3. October 2011 - December 2013 PDF (in Romanian)

4. October 2011 - September 2014 Final Report - (in Romanian); Synthetic Report - (in English)