Estimation of potential energy curves, dissociation energies, franck-condon factors and r-centroids of comet interesting molecules

The experimental potential energy curves for the different electronic states of molecules like CN, CO and CS observed in comets are constructed by using the Rydberg-Klein-Rees method as modified by Vanderslice et al. The ground state dissociation energies are determined by curve fitting technique using the five parameter Hulburt-Hirschfelder (H-H)function. The estimated dissociation energies are 7.63 ± 0.187, 10.95 ±0.224 and 7.27 ± 0.152 eV for CN, CO and CS respectively. These values are in good agreement with the literature values. Estimated dissociation energies of CN, CO and CS are used in the relation given by Gaydon and ionization potentials are evaluated for CO and CS molecules. The estimated ionization potentials are 13.92and 12.15 eV for CO and CS molecules respectively. The r-centroids and Franck-Condon factors (FC Factors) for the band system of a ³Π_r – X¹Σ⁺ (a – X) and A¹Π – X ¹Σ⁺ (A -X) of CN, A ²Π_i – X²Σ⁺ (A – X) and B²Σ⁺-X²Σ⁺ (B – X) of CO and a ³Π_r – X¹Σ⁺ (a – X) of CS molecules have been calculated employing an approximate analytical methods of Jarmain and Fraser and Nicholls and Jarmain. The absence of the bands in these systems are explained. This revised version was published online in July 2006 with corrections to the Cover Date.     

RKRV Potential Energy Curves, Dissociation Energies, γ-Centroids And Franck-Condon Factors Of YO, CrO, BN, ScO, SiO And AlO Molecules

The potential energy curves for the electronic ground states of astrophysically important YO, CrO, BN, ScO, SiO and AlO molecules are constructed techniques using the five-parameter Hulburt-Hirschfelder function. The estimated dissociation energies are 7.235±0.15, 4.337 ± 0.09, 3.917 ± 0.09, 6.899 ± 0.14, 8.181 ± 0.17 and 5.202 ± 0.11 eV for YO, CrO, BN, ScO, SiO and AlO, respectively. The estimated D₀ values are in reasonably good agreement with literature values. The r-Centroids and Franck-Condon factors for the bands of B^{2 +} – X^{2 +} of YO, B⁵ –X⁵ > of CrO, A³ – X³ of BN, B^{2 +} –X^{2 +} of ScO, E^{1 +} – X^{1 +} of SiO and D^{2 +} – X^{2 +} and B^{2 +} –X^{2 +} of AlO molecules have been determined. The Franck-Condon factors are evaluated by the approximate analytical method of Jarmain and Fraser. The absence of the bands in these systems is explained.