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|Type:||Artigo de evento|
|Title:||Potential Energy Surface For The Photoelectron Spectrum Of [ch3ohbr]-|
|Abstract:||A high level theoretical methodology that makes use of pseudopotentials coupled with the generator coordinate method to develop an appropriate valence basis set has been applied to the characterization of the ion and neutral surface relevant to the photoelectron spectrum of the [CH3OHBr]-ion. The threshold wavelength for vertical photodetachment is predicted at 310.6 nm and the adiabatic threshold wavelength at 312.5 nm, in excellent agreement with the reported onset at 309 ± 1.3nm [J. Phys. Chem. A, 101 (1997) 2371]. The calculated binding energy for (CH3OH)Br- is predicted to be 57.6 kJ mol-1, in close agreement with the most recent experimental determination by high pressure mass spectrometry of 60.7 kJ mol-1. Furthermore, our calculations show that if the experimental threshold photodetachment corresponds to the vertical process, excellent agreement is observed between the dissociation energy of (CH3OH)Br- derived from the spectroscopic and mass spectrometric experiments. © 2001 Elsevier Science B.V.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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