A theoretical investigation of the U.V. excited 1 A 1→2 A 1 photoelectron spectra of NH3 and ND3

Publisher Website
Google Scholar
Abstract
The vibronic spectra of the 1 A 1→2 A 1 U.V. photoelectron transitions in NH3 and ND3 are analysed theoretically. Optimum geometry and potential curves are obtained by means of ab initio configuration interaction calculations. A one-dimensional approach, using the decoupled planar upper state symmetry coordinates and a Manning type function for the double-minimum potentials, is found to account for frequency shifts, anharmonicity and isotope shifts in the 3a 1 electron ionization. The intensities of the photoelectron spectrum are redetermined through integration of the experimental vibronic bands and are furthermore computed within the Franck-Condon approximation. From calculations of hot band progressions the first adiabatic ionization potentials of NH3 and ND3 could be set to 10·073 and 10·12 eV, respectively.

This publication has 31 references indexed in Scilit: