화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.17, 7097-7101, 2000
A simple method for deriving kinetic energy operators
We derive a general two-vector-embedded ro-vibrational kinetic energy operator (KEO) for a molecule with N atoms. Our KEO is valid for any molecule-fixed axis system attached to the two embedding vectors and any vibrational coordinates for the two-vector part of the KEO. It can be used to build up KEOs for larger molecules from KEOs for smaller molecules.