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Determination of the energy levels of total and internal rotation of arbitrary polyatomic molecules with a single internal rotation axis

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Abstract

An algorithm is developed for calculating the eigenvalues of the Hamiltonian operator in the case of asymmetric-asymmetric molecules with a common axis of internal rotation, taking into account the total and internal rotation of these molecules. The algorithm is based on the Ritz variational method. A program is written for reducing a symmetric band matrix to tridiagonal form with subsequent diagonalization of the resulting matrix.

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Additional information

State Textile Academy, Ivanovo. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 81–88, October, 1995.

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Vinogradov, A.A., Vinogradova, V.N. Determination of the energy levels of total and internal rotation of arbitrary polyatomic molecules with a single internal rotation axis. Russ Phys J 38, 1074–1080 (1995). https://doi.org/10.1007/BF00559047

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Keywords

  • Energy Level
  • Variational Method
  • Rotation Axis
  • Internal Rotation
  • Hamiltonian Operator