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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 1
January 20, 1986 

Overlap Integrals and Recursion Formulas for Morse Wavefunctions
Mu Sang Lee*, L. A. Carreira, D. A. Berkowitz
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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