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The theoretical method accounted for electron correlation and interferences between the different ionization and dissociative channels to obtain the electronic and vibrational wave functions of H2. It made use of B-spline functions and was successfully applied to study a variety of ionization problems in H2, such as resonant dissociative photoionization induced by synchrotron radiation or ultrashort pulses (36, 47). We refer the reader to those works and, for more details, to the reviews of (4850). The specific details for the present calculations are given below.

Vibrationally resolved photoionization cross sections were obtained by using first-order perturbation theory. The final wave function, a solution of the time-dependent Schrödinger equation, was expanded in a basis set of Born-Oppenheimer states, written as products of electronic and nuclear wave functions. In this expansion, the bound electronic states of H2 were obtained by performing a configuration interaction calculation in a basis of antisymmetrized products of one-electron H2+ functions, and the electronic continuum states were obtained by solving the multichannel scattering equations in a basis of uncoupled continuum states that are written as products of a one-electron wave function for the bound electron and an expansion on spherical harmonics and B-spline functions for the continuum electron. The multichannel expansion includes the two lowest ionic states (1sσg and 2pσu) and partial waves for the emitted electron up to a maximum angular momentum lmax = 7 enclosed in a box of 60 au. The one-electron orbitals for the bound electron were consistently computed in the same radial box using single-center expansions with corresponding angular momenta up to lmax = 16. All electronic wave functions were evaluated in a grid of internuclear distances in the interval R = 0.1 to 12 au. The corresponding nuclear vibrational and dissociative wave functions were obtained by diagonalizing the nuclear Schrödinger equation for all electronic states included in the expansion over Born-Oppenheimer states. This expansion includes the six lowest electronically bound states, the six lowest doubly excited states of the Q1 and Q2 resonance series, and the electronic continuum states associated to the 1sσg and 2pσu ionization thresholds, all of them for both 1Σu+ and 1Πu symmetries. Couplings between these states induced by the H2 Hamiltonian and between these states and the X1Σg+ ground state of H2 induced by the linearly polarized XUV radiation field were explicitly evaluated.

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