Mode-specific energy analysis for rotating-vibrating triatomic molecules in classical trajectory

Young Min Rhee; Myung Soo Kim
August 1997
Journal of Chemical Physics;8/1/1997, Vol. 107 Issue 5, p1394
Academic Journal
Presents a method for the mode-specific energy analysis in a classical trajectory calculation of triatomic molecules. Evaluation of pure rotational energy by invoking the Eckard condition; Division of vibrational energy into two parts; Potential energy of normal mode evaluated in the two coordinate systems.


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