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Overlap Integrals and Recoursion Formulas for Morse Wavefunction

  • Lee, Mu-Sang (Department of Chemistry, Teacher's College, Kyungpook National University) ;
  • Carreira, L.A. (Department of Chemistry, University of Georgia) ;
  • Berkowitz, D.A. (Department of Chemistry, University of Georgia)
  • 발행 : 1986.02.20

초록

Overlap integrals for the case in which the ground and excited states are represented by Morse potential functions were derived. In order to calculate the spectral intensities in Morse wavefunctions, a method of expanding the wavefunctions of one state in terms of the other was developed to allow the ground and the excited state frequencies to be different. From the expansion of Morse wavefunctions, recursion formulas were developed for variational matrix elements of Morse wavefunctions. The matrix elements can be calculated using these recursion formulas and the diagonalized results which eigenvalues (allowed energies) were all successfully satisfied to Morse energy formulas.

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참고문헌

  1. J. Mol. Spectrosc. v.50 F. Inagaki;M. Tasumi;T. Miyazawa
  2. Ph. D. dissertation, University of Georgia D. A. Berkowitz
  3. Advances in laser Spectroscopy v.1 L. A. Carreira;R. R. Anticliff;B. A. Garetz(ed.)
  4. Phys. Rev. v.34 P. M. Morse
  5. Ann. d. Phys. v.80 E. Schrodinger
  6. The Confluent Hypergeometric Function with Special Emphasis on its Applications H. Buchholz
  7. Introcution to Quantum Chemistry C. Gatz

피인용 문헌

  1. Novel convenient synthesis of (Z/E)-8-dodecenyl acetates, components of the Grapholitha molesta sex pheromone vol.42, pp.6, 1986, https://doi.org/10.1007/s10600-006-0263-7