Improved KrF( B ) and KrF( X ) state potentials

• Published in: The Journal of chemical physics 1994-04, Vol.100 (8), p.5432-5440
• Main Authors: Lo, Glenn, Setser, D. W.
• Format: Article
• Language: English
• Subjects: 664200 - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-); ATOMIC AND MOLECULAR PHYSICS; DIPOLE MOMENTS; ELECTRONIC STRUCTURE; EMISSION SPECTRA; ENERGY LEVELS; EXCITED STATES; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; KRYPTON COMPOUNDS; KRYPTON FLUORIDES; LASERS; POTENTIALS; POWER; RARE GAS COMPOUNDS; SIMULATION; SPECTRA; TEMPERATURE RANGE; TEMPERATURE RANGE 0273-0400 K; VIBRATIONAL STATES
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.467160

The KrF(B–X) emission spectra were simulated to obtain improved models of the electronic state potentials and transition dipole moment functions that are also consistent with recently published photoassociation spectra. The spectrum from a 300 K vibrational distribution of KrF(B) molecules was used to determine the nature of the potentials near Re′; the transition dipole function was mainly based on the emission spectra from highly excited KrF(B,v′) distributions. The upper state potential was represented by a truncated Rittner potential with ωe′ = 330 cm−1; the lower state potential was represented by an exponential function at a short internuclear distance plus a −c6/R6 function at a large distance. The electronic transition dipole moment function μel(R) was represented by a linear combination of Gaussian functions, with a maximum near the classical inner turning points of the v′=5, 6 levels. Comparison is made with the KrF(X) potential deduced from molecular beam work. The well depth assigned by Aquilanti et al. from the scattering data is larger than the value obtained from the −c6/R6 function, and additional experimental work is needed to define De″.