Quantum simulation of the photodissociation cross section of the NaH molecule

Abstract The photodissociation cross section of the NaH molecule from the ground state X 1 Σ + to the excited state B 1 Π is calculated by solving the time-dependent Schrödinger equation with the consideration of two sets of potential energy curves (PECs). It is found that by using PECs, the maximum photodissociation cross section, the corresponding photon energy, and the effective range of photon energy which can result in the cross section greater than 0.1 Å 2 all vary significantly. These differences are ascribed to the variations of the PECs, the vertical excitation energy, the vibrational wavefunction of the X 1 Σ + state, and the Franck–Condon factors, etc. These findings provide a deep insight into the spectrum of the NaH molecule and are expected to inspire further relevant investigations in experiment and theory.

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