A modified potential for HO2 with spectroscopic accuracy.
Seven ground state potential energy surfaces for the hydroperoxyl radical are compared. The potentials were determined from either high-quality ab initio calculations, fits to spectroscopic data, or a combination of the two approaches. Vibration-rotation calculations are performed on each potential and the results compared with experiment. None of the available potentials is entirely satisfactory although the best spectroscopic results are obtained using the Morse oscillator rigid bender internal dynamics potential [Bunker et al., J. Mol. Spectrosc. 155, 44 (1992)]. We present modifications of the double many-body expansion IV potential of Pastrana et al. [J. Chem. Phys. 94, 8093 (1990)]. These new potentials reproduce the observed vibrational levels and observed vibrational levels and rotational constants, respectively, while preserving the good global properties of the original potential.
Departamento Química Bioquímica e Farmácia, FCT, Universidade do Algarve, Campus de Gambelas, 8005-139 Faro, Portugal. jbrandao@ualg.pt
João
J
Brandão
Carolina M A
CM
Rio
Jonathan
J
Tennyson
D008956:Models, Chemical; D010545:Peroxides / Q000737:chemistry*; D011789:Quantum Theory; D013057:Spectrum Analysis; D013816:Thermodynamics; D014732:Vibration
D010545:Peroxides; C049375:perhydroxyl radical