The Raman spectra and cross-sections of the ν2 band of H 2O, D 2O, and HDO

Abstract

We report the experimental Raman spectra of the ν 2 band of H 2O, D 2O, 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 ν 2 Raman spectra can be simulated up to 2000 K for H 2O, and up to 300 K for D 2O and HDO.