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The Raman spectra and cross-sections of H2O, D2O, and HDO in the OH/OD stretching regions

2004; Elsevier BV; Volume: 228; Issue: 1 Linguagem: Inglês

10.1016/j.jms.2004.06.012

1096-083X

Gustavo Avila, J. M. Fernández, G. Tejeda, S. Montero,

Atmospheric chemistry and aerosols

We report the OH and OD stretching regions of the vapor phase Raman spectra of H2O, and of a D2O/HDO mixture, at room temperature. Also, the corresponding spectrum of H2O at ∼2000 K in a methane/air flame is reported. These spectra are interpreted in terms of transition moments of the molecular polarizability, based on high-level ab initio calculations of the polarizability surface, and on variational wavefunctions considering the rotational–vibrational coupling in full. As a byproduct of this analysis several tables have been compiled including scattering strengths and assignments for individual rotational transitions of the three species. From these tables the Raman spectra in the OH/OD stretching regions can be simulated over the range of temperatures up to 2000 K for H2O, and up to 300 K for D2O and HDO.