Three-body recombination at thermal energies

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Intellectual MeritThe project is targeting an opportunity to build on the very recent development of a qualitatively new approach to the problem of three body recombination at thermal energies. Special attention will be made to develop theoretical and computational techniques to study and control elementary processes taking place during combustion of coal and, in a longer time frame, simple hydrocarbons.Three body collisions play an important role in processes occurring at thermal and ultracold temperatures. New robust theoretical and numerical techniques for calculation of rate coefficients for three body collisions at thermal energies will be developed and applied to several processes important for fundamental science (primordial three body recombination of hydrogen) and applied science (coal combustion). This project will primarily deal with three body collisions of neutral atoms at thermal and low energies (chemical reactions). However, a further development for charged particles is envisaged at a later stage. Principal points of the present project are the following: (1) Development of techniques for determination of three body rate coefficients at thermal energies. The main effort will be made on the reaction of three body recombination, A+B+C AB(v,j)+C. The idea is to develop exact (mostly numerical) and theoretical (with minimum numerical calculations) techniques and test them on relatively simple systems. (2) Methods: (a) Numerical solution of the three body Schrödinger equation, using hyperspherical coordinates with a recently developed efficient technique for the eigenchannel R matrix with slow variable discretization; (b) A simple theoretical two step model for three body recombination: A+BAB*, AB*+C AB (v,j)+C + energy. Another type of coordinates, Eckart coordinates, will be employed to solve the three body Schrödinger equation. The Eckart coordinates combine certain advantages of the well established alternatives: hyperspherical and Jacobi coordinates.Broader ImpactsA number of broader impacts should emerge from the successful completion of the research in this project: (1) the cross disciplinary importance of the developed methods (in physics, chemistry, astrophysics, plasma physics, combustion chemistry, and in the control of combustion); (2) the training of talented graduate students who will have the tools needed to tackle state-of-the-art problems in this subject area.