Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/6662
Título: A modified potential for HO2 with spectroscopic accuracy
Autor: Rio, Carolina
Tennyson, Jonathan
Brandão, João
Palavras-chave: HO2
Potential energy surface
Data: 2009
Resumo: 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 , J. Mol. Spectrosc. 155, 44 (1992)]. We present modifications of the double many-body expansion IV potential of Pastrana [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.
Peer review: yes
URI: http://hdl.handle.net/10400.1/6662
DOI: 10.1063/1.3103491
Aparece nas colecções:FCT2-Artigos (em revistas ou actas indexadas)

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