Intramolecular Vibrational Relaxation of CF3H(H2O)3
Koehler, Janice L.
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Chemical dynamics is an area of chemistry in which little research has been conducted in the past but which has recently gained much attention. In the past the emphasis has been on the study of the structure of atoms and molecules. It is now acknowledged that an analysis of the dynamics of a system provide valuable information about the reactivity of systems. Chemical dynamics is also important in helping to visualize reactions at the atomic level and in understanding how the energy is distributed in a system. The purpose of this research was to perform trajectory calculations on trifluoromethane with one to six water molecules surrounding it, forming a one-layer shield around CF3H. Several different types of calculations were made on these systems using VENUS. A General Monte Carlo Classical Trajectory Computer program. The types of calculations which can be made with this program are; 1) the determination of the reaction path and canonical variational transition state properties, 2) a normal mode analysis at the geometry which is read in, 3) a trajectory calculation from coordinates and momenta which are read in, 4) the determination of the minimum energy geometry for a specified potential energy surface, and 5) a trajectory calculation for one or two reactants. These calculations provide important information about the physical properties of the system, as well as providing a greater physical understanding of how atoms behave during collisions and when excited. Each of these kinds of calculations were used in the course of this research.