Improved morphed potentials for Ar-HBr including scaling to the experimentally determined dissociation energy.
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.
Wang
Z
Z
Chemistry and Mathematics Departments, Texas A&M University, College Station, TX 77843-3255, USA.
McIntosh
A L
AL
McElmurry
B A
BA
Walton
J R
JR
Lucchese
R R
RR
Bevan
J W
JW