Reaction of molecular dications CHX++ (X= F, Cl ,Br, OH, SH, NH2): Theoretical and experimental investigation.
Grant Agency
Grant Agency of the Academy of Sciences of the Czech Republic
Topics
Dynamics and Kinetics of Ion - Molecule Collisions.
Organic Mass Spectrometry.
Year from
2003
Year to
2006
Abstract:
The project represents a joint experimental and theoretical approach to studies of generation, stability and reactivity of dications CHX++ (X=F, Br, OH, SH, NH2). The aim is establishing a general model of substituent effects in dications by means of systematic investigation of the influence of substituents X on properties of dications CHX++. Experimental part will provide information on energy of excited states, on individual products of chemical reactions CHX++ + D2 and on the dynamics of charge transfer and chemical reactions. The results will be compared with ab-initio calculations of structure and energy of dications in the ground and excited states. The relevant parts of potential energy surfaces will be constructed for systems selected according to the results of experiments. Classical trajectories will be calculated on the surface and this will lead to the determination of reaction yields for individual channels and of the dynamics of a system in question.
The project represents a joint experimental and theoretical approach to studies of generation, stability and reactivity of dications CHX++ (X=F, Br, OH, SH, NH2). The aim is establishing a general model of substituent effects in dications by means of systematic investigation of the influence of substituents X on properties of dications CHX++. Experimental part will provide information on energy of excited states, on individual products of chemical reactions CHX++ + D2 and on the dynamics of charge transfer and chemical reactions. The results will be compared with ab-initio calculations of structure and energy of dications in the ground and excited states. The relevant parts of potential energy surfaces will be constructed for systems selected according to the results of experiments. Classical trajectories will be calculated on the surface and this will lead to the determination of reaction yields for individual channels and of the dynamics of a system in question.
