THEORY FOR VIBRATION-ROTATION-LARGE AMPLITUDE INTERNAL MOTION INTERACTIONS
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Publisher:Ohio State University
A theory for vibration-rotation-large amplitude motion interactions is being developed using curvilinear internal coordinates for the vibrational degrees of freedom. A modified Nielsen transformation is used to separate rotation from the 3N - 7 vibrations in zeroth order. Then the ``R-transformation"" is used to separate the 3N-7 vibrations from the large amplitude internal motion in the zeroth order kinetic energy. The approach is applicable to any molecular system where the principal axes of the equilibrium geometry do not change during the large amplitude motion.
Author Institution: Department of Physics, Texas Tech University
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