Improved morphed potentials for Ar-HBr including scaling to the experimentally determined dissociation energy. Academic Article uri icon

abstract

  • A lead salt diode infrared laser spectrometer has been employed to investigate the rotational predissociation in Ar-HBr for transitions up to J' = 79 in the v(1) HBr stretching vibration of the complex using a slit jet and static gas phase. Line-shape analysis and modeling of the predissociation lifetimes have been used to determine a ground-state dissociation energy D(0) of 130(1) cm(-1). In addition, potential energy surfaces based on ab initio calculations are scaled, shifted, and dilated to generate three-dimensional morphed potentials for Ar-HBr that reproduce the measured value of D(0) and that have predictive capabilities for spectroscopic data with nearly experimental uncertainty. Such calculations also provide a basis for making a comprehensive comparison of the different morphed potentials generated using the methodologies applied.

published proceedings

  • J Phys Chem A

author list (cited authors)

  • Wang, Z., McIntosh, A. L., McElmurry, B. A., Walton, J. R., Lucchese, R. R., & Bevan, J. W.

citation count

  • 12

complete list of authors

  • Wang, Z||McIntosh, AL||McElmurry, BA||Walton, JR||Lucchese, RR||Bevan, JW

publication date

  • September 2005