Infrared spectrum of HXeI revisited: anharmonic vibrational calculations and matrix isolation experiments

Anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF ) calculations are reported for the neutral HXeI molecule. Fundamental, ove rtone and combination frequencies and their absorption intensities are comp uted, and compared with previous and new experimental data from FTIR matrix isolation measurements. Agreement between experiment and calculations exte nd the identification of the HXeI molecule, and the calculations prove usef ul in aiding assignment of new observed transitions. The results show that especially the Xe-H bond of HXeI is highly anharmonic. While the agreement between theory and experiment is useful for assignment, quantitative discre pancies still remain due to the deficiency of MP2 theory to describe the hi ghly anharmonic surface. (C) 2000 Elsevier Science B.V. All rights reserved .