The absorption spectrum of the H2 14O radioactive isotopologue of water vapour

Abstract

ABSTRACT The predicted rotation-vibration absorption spectrum of the radioactive isotopically substituted water molecule, H2 14O, is presented. Variational nuclear-motion calculations are performed using the DVR3D software package based on the use of a high-precision potential energy function and an accurate dipole moment surface. Line centres, intensity and Einstein coefficients are calculated, and air pressure broadening coefficients are estimated. The calculation was carried out over a wide wavenumber range from 0 to 25000 cm − 1 and total angular momentum up to J = 20. Isotopologue extrapolation rules based on experimental data on the energy levels of the stable isotopologues H2 16O, H 2 16 O H2 17O and H2 18O were also used to improve the predicted line positions. Spectral ranges best suited to the detection of H2 14O are identified.