A b i n i t i o calculations of low lying states of the BH+ and AlH+ ions

Publisher Website
Google Scholar
Abstract
For the X 2Σ+, A 2Π, and B′ 2Σ+ states of the BH+ and AlH+ ions potential energy, electric dipole and transition dipole moment functions have been calculated from MC–SCF wave functions. For the X and A states the MC–SCF results are compared with those obtained from highly correlated PNO–CEPA wave functions. All emission processes in the X, A, and B′ states have been investigated. The absolute emission intensities for the most intense bandheads of the A→X and B→X transitions have been calculated, and the band shapes are compared with the experimental emission spectrum of BH+ obtained in the reaction B+ (1–10 eV/cm)+H→BH++H. A so far unobserved part of the B′–X emission system is predicted between 2000 and 2500 Å. The Franck–Condon factors and the energies for the ionizations of the AH molecules into the AH+ ions are given.