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November 1, 2000The Journal of Chemical Physics48 citations

A simple method for deriving kinetic energy operators

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XWXiaogang WangTCTucker Carrington

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Abstract

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.

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Wang et al. (2000) studied this question.

synapsesocial.com/papers/6a20bd55397aeb1e246f3dfehttps://doi.org/10.1063/1.1313544
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