The Raman spectra and cross-sections of the v2 band of H2O, D2O, and HDO

We report the experimental Raman spectra of the nu(2) band of H2O, D2O, and HDO in the vapor phase at room temperature. A complete interpretation of the Raman intensities is carried out employing the variational rovibrational wavefunctions obtained from a Hamiltonian in Radau coordinates and an ab initio polarizability surface at 514.5 nm. We show the importance of the rotation-vibration coupling to obtain the correct line intensities. Several tables with the assignments of the individual rotational-vibrational transitions and their Raman scattering strengths are reported. From these tables, the nu(2) Raman spectra can be simulated up to 2000K for H2O, and up to 300K for D2O and HDO. (C) 2003 Elsevier Inc. All rights reserved.