Research objectives and content
The proposed work consists in theoretical spectroscopical studies for CO2 and 03. Different objectives are proposed for these molecules:-In the case of CO2, I expect to improve the existing potential energy and dipole moment functions of Wattson and Rothman, in order to be valid at high temperature (high excitation in J). I expect these functions to be useful for the prediction of the IR spectrum of CO2 at higher temperature. The adjustment will be done by a Direct Numerizal Diagonalization (DND) of the rovibrational molecular hamiltonian in curvilinear (hyperpherical) coordinates. A comparative analysis will be made of a normal coordinate versus a curvilinear coordinate description.- In the case of ozone, I will develop a semiclassical method for the analysis of the
photodissociation products of ozone in the Hartley band at high temperature. The calculation will take into account the vibrational and rotational movements of the molecule as well as different excited electronic states. This fact makes the problem too large to be treated in a quantum calculation. Consequently, a semiclassical approach has to be applied in which the rotation of the molecule will be studied classically. Training content (objective, benefit and expected impact)
An important benefit for the research group at the University of Murcia is the implementation of the techniques I have used during my postdoctoral formation. These techniques are, mainly, the quantum treatment of rotation of triatomic systems. the use of wavepacket propagation for the act quantum resolution of the time dependent Schrodinger equation, and the use of the Lanczos algorithm for the obtention of the eigenvalues of a system. The expected impact will consist on simulation of the Venus greenhouse effect and the obtention of new mechanisms of production of ozone in the atmosphere.
Links with industry / industrial relevance (22)
The knowledge of the IR spectrum of CO2 at very high energy is required for the modelization of many industrial processes and for the measurement of the furtivity of airplanes.