Application of Finite Element Method Programs to the Calculation of Vibration-Rotation States of a Diatomic Beryllium Molecule

A computational scheme of the finite element method (FEM) is presented that allows the solution of the eigenvalue problem for a SOODE with the known potential function using the ODPEVP and KANTBP 4M programs that implements FEM in the Fortran and Maple, respectively. Numerical analysis of the solution using the KANTBP 4M program is performed for the SOODE exact solvable eigenvalue problem. The discrete energy eigenvalues and eigenfunctions are analyzed for vibrational and rotational states of the diatomic beryllium molecule solving the eigenvalue problem for the SOODE numerically with the table-valued potential function approximated by interpolation Lagrange and Hermite polynomials and its asymptotic expansion for large values of the independent variable specified as Fortran function. The efficacy of the programs is demonstrated by the calculations of twelve eigenenergies of vibrational bound states with the required accuracy, in comparison with those known from literature, and the vibrational-rotational spectrum of the diatomic beryllium molecule. © 2018 IEEE.

Gusev A.A. 1 , Chuluunbaatar O. 1, 2 , Vinitsky S.I. 1, 3 , Derbov V.L. 4 , Gozdz A. 5 , Krassovitskiy P.M. 1, 6 , Filikhin I.7 , Mitin A.V.8, 9, 10
Сборник материалов конференции
  • 1 Joint Institute for Nuclear Research Dubna, Moscow Region, Russian Federation
  • 2 Institute of Mathematics, National University of Mongolia, Ulaanbaatar, Mongolia
  • 3 RUDN University, Moscow, Russian Federation
  • 4 N.G. Chernyshevsky Saratov, National Research State University, Saratov, Russian Federation
  • 5 Institute of Physics, University of M. Curie-Skłodowska, Lublin, Poland
  • 6 Institute of Nuclear Physics, Almaty, Kazakhstan
  • 7 Department of Mathematics and Physics, North Carolina Central University, Durham, United States
  • 8 Moscow Institute of Physics and Technology Dolgoprudny, Moscow Region, Russian Federation
  • 9 Chemistry Department, Lomonosov Moscow State University, Moscow, Russian Federation
  • 10 Joint Institute for High Temperatures of RAS, Moscow, Russian Federation
Ключевые слова
Diatomic beryllium molecule; Eigenvalue problem; Finite element method; KANTBP 4M; Programs ODPEVP; Second-order ordinary differential equation; Vibration-rotation states
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