Journal of Chemical Physics
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for weakly bound diatomic molecules. In these cases, parametrized functions such as the Morse or Thakkar potentials may be used to obtain estimates of the binding energy. The Thakkar potential is more flexible, and has been used successfully on some weakly bound systems. In the more usual case, the Thakkar parameter p, which determines long range behavior R-p, is chosen by p=-a1-1, where a1 is the first Dunham coefficient; p is usually noninteger. The authors present an alternative choice for p which makes systematic use of the determinable Thakkar coefficients en(p); they choose p to be the minimum integer necessary to obtain monotonically decreasing positive values for the en(p). This approach, which yields good estimates of known ground and excited state binding energies for numerous diatomic molecules, also produces physically meaningful R-6 long-range behavior for the known NaAr and NaNe potentials.
Original Publication Citation
Vahala, L., & Havey, M.D. (1984). Systematic estimate of binding energies of weakly bound diatomic molecules. Journal of Chemical Physics, 81(11), 4867-4870. doi: 10.1063/1.447513
Vahala, Linda L. and Havey, Mark D., "Systematic Estimate of Binding Energies of Weakly Bound Diatomic Molecules" (1984). Electrical & Computer Engineering Faculty Publications. 39.