Vibronic transition moments and line intensities for H2O+

Ab initio calculations of the electronic dipole moment components for the A(2)A(1) and (XB1)-B-2 electronic states and the electronic transition moment for the A(2)A(1)-(XB1)-B-2 transition of H2O+ have been carried out. Parameterized analytical functions have been fitted through the computed ab initio data points, and the resulting dipole moment and transition moment surfaces have been used, along with potential energy surfaces derived from the ab initio results of Brommer et al. [J. Chem. Phys. 98 (1993) 5222], to simulate H2O+ spectra and to generate an extensive set of vibronic transition moments for the A-X and X-X band systems of H2O+. The work is made with the dual purpose of facilitating further assignments of high-resolution spectra [J. Mol. Spectrosc. 219 (2003) 258] and of allowing cometary spectra of H2O- to be simulated [Ap. J. 574 (2002) L183]. (C) 2004 Elsevier Inc. All rights reserved.