In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, an undergraduate student, Magdalena Dudas, will assist Prof. Ermler in the analysis of vibrational-rotational polyatomic potential energy surfaces. The project will use certain codes based on artifical intelligence to generate the necessary equations to treat problems involving complicated coupled interactions such as resonances and Coriolis effects. The perturbation equations will be solved to successively higher orders by making use of such AI-based codes as 'MACSYMA" and 'Mathematica'. The efficiency of the procedure will be monitored in terms of the rate of convergence to stable wave functions as a function of the order of perturbation theory.
