TOPIC: Development and Application of Quantum Chemical Methods
Interactions of electrons with neutral polyatomic molecules and positive molecular ions
14-15898P, Grant Agency of the Czech Republic
This proposal concerns interactions of electrons with small diatomic and polyatomic molecules and positively charged molecular ions. The goal of the proposed theoretical research is to develop and apply the computational methods that will allow for deeper understanding of the electronic structure and the nuclear dynamics induced by the incident electrons. The applicant will deal with the processes of dissociative recombination and vibrational excitation of positively charged polyatomic ions along with the dissociative electron attachment of neutral polyatomic molecules. The applicant will perform the ab initio scattering calculations of the electronic structure in the fixed-nuclei approximation (the ab initio R-matrix method will be employed) as well as the calculations of the resonant and non-resonant dynamics of the nuclei. The vibrational frame transformation technique will be further developed and employed within the scope of the proposed project. The applicant will focus on studies of the molecules and processes that play an important role in astrophysics and biophysics.
TARANA Michal, Ph.D.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 3551
Fax: (+420) 286582307