TY - DATA T1 - Diabatic (left) and adiabatic (right) potential energy curves of the n = 1–3 3Σ+ (blue, black) and 3Π (red) states of HeH+ PY - 2013/07/09 AU - S Vranckx AU - J Loreau AU - M Desouter-Lecomte AU - N Vaeck UR - https://iop.figshare.com/articles/figure/_Diabatic_left_and_adiabatic_right_potential_energy_curves_of_the_em_n_em_1_3_sup_3_sup_sup_sup_blue/1012297 DO - 10.6084/m9.figshare.1012297.v1 L4 - https://ndownloader.figshare.com/files/1480119 KW - radiative association KW - section KW - wavepacket KW - HeH KW - method KW - radiative association rate constants KW - 33 vibrational levels KW - chem KW - photodissociation KW - Atomic Physics KW - Molecular Physics N2 - Figure 1. Diabatic (left) and adiabatic (right) potential energy curves of the n = 1–3 3Σ+ (blue, black) and 3Π (red) states of HeH+. The b 3Σ+ state is shown in black. Abstract We illustrate some of the difficulties that may be encountered when computing photodissociation and radiative association cross sections from the same time-dependent approach based on wavepacket propagation. The total and partial photodissociation cross sections from the 33 vibrational levels of the b 3Σ+ state of HeH+ towards the nine other 3Σ+ and 6 3Π n = 2, 3 higher lying electronic states are calculated, using the autocorrelation method introduced by Heller (1978 J. Chem. Phys. 68 3891) and the method based on the asymptotic behaviour of wavepackets introduced by Balint-Kurti et al (1990 J. Chem. Soc. Faraday Trans. 86 1741). The corresponding radiative association cross sections are extracted from the same calculations, and the photodissociation and radiative association rate constants are determined. ER -