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A new exact quantum mechanical rovibrational kinetic energy operator for penta-atomic systems in internal coordinates

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Abstract

The concrete molecule-fixed (MF) kinetic energy operator for penta-atomic molecules is expressed in terms of the parameter δ, the matrix element Gij, and angular momentum operatorj. The applications of the operator are also discussed. Finally, a general compact form of kinetic energy operator suitable for calculating the rovibrational spectra of polyatomic molecules is presented.

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Authors and Affiliations

  1. Department of Chemistry, Beijing Normal University, 100875, Beijing, China

    Guangju Chen & Yuxue Li

Authors
  1. Guangju Chen
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  2. Yuxue Li
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Additional information

Project supported by the National Natural Science Foundation of China (Grant No. 29573096).

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Chen, G., Li, Y. A new exact quantum mechanical rovibrational kinetic energy operator for penta-atomic systems in internal coordinates. Sc. China Ser. B-Chem. 42, 552–560 (1999). https://doi.org/10.1007/BF02874279

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  • DOI: https://doi.org/10.1007/BF02874279

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