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首页> 外文期刊>journal of chemical physics >Anabinitioinvestigation of the structure, vibrational frequencies, and intensities of HO2and HOCl
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Anabinitioinvestigation of the structure, vibrational frequencies, and intensities of HO2and HOCl

机译:Anabinitioinvestigation of the structure, vibrational frequencies, and intensities of HO2and HOCl

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The infrared spectral intensities for HOC1 and HO2have been calculated using a newabinitiotechnique. Theoretical results for the geometries, vibrational frequencies, and the dipole moments of these species are also reported. All of the calculations were performed at the SCF level using near Hartreendash;Fock quality basis sets. Our results for the molecular geometries and the vibrational frequencies are in good agreement with available experimental data. We believe that our computed intensities are accurate to at least 50percnt;. Our results should be helpful in attempts to determine the stratospheric abundance of HOC1 and HO2byinsituinfrared spectroscopic measurements.

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