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State-of-the-art ab initio techniques have been applied to compute thepotential energy curves for the electronic states in the A^1\Sigma_u^+,c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit andnonadiabatic coupling matrix elements between the states in the manifold, andthe electric transition dipole moment from the ground X^1\Sigma_g^+ to thenonrelativistic and relativistic states in the A+c+a manifold. The potentialenergy curves and transition moments were obtained with the linear response(equation of motion) coupled cluster method limited to single, double, andlinear triple excitations for the potentials and limited to single and doubleexcitations for the transition moments. The spin-orbit and nonadiabaticcoupling matrix elements were computed with the multireference configurationinteraction method limited to single and double excitations. Our results forthe nonrelativistic and relativistic (spin-orbit coupled) potentials deviatesubstantially from recent ab initio calculations. The potential energy curvefor the spectroscopically active (1)0_u^+ state is in quantitative agreementwith the empirical potential fitted to high-resolution Fourier transformspectra [A. Stein, H. Knoeckel, and E. Tiemann, Eur. Phys. J. D 64, 227(2011)]. The computed ab initio points were fitted to physically soundanalytical expressions, and used in converged coupled channel calculations ofthe rovibrational energy levels in the A+c+a manifold and line strengths forthe A^1\Sigma_u^+ <-- X^1\Sigma_g^+ transitions. Positions and lifetimes ofquasi-bound Feshbach resonances lying above the ^1S + ^3P_1 dissociation limitwere also obtained. Our results reproduce (semi)quantitatively the experimentaldata observed thus far. Predictions for on-going and future experiments arealso reported.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Rovibrational dynamics of the strontium molecule in the A^1\Sigma_u^+,  c^3\Pi_u, and a^3\Sigma_u^+ manifold from state-of-the-art ab initio  calculations