Abstract
The ground and lowest excited state potential curves of the AlH molecule have been calculated in a double-zeta-plus polarization basis set of Gaussian type orbitals. The core electrons of the Al atom are taken into account through a nonempirical pseudopotential. Large scale CI’s are performed according to the CIPSI technique. The calculated transition energies, bond distances, and force constants are in good agreement with experiment for the observed excited states. Three new states with dissociative or long equilibrium distance potential curves have been identified.
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