Bending PESs for the low-lying states of AsH2 computed at R = 2.845 a 0 = without including SO coupling. The 2 A 1 and 2 B 1 states are shown in black, 2 B 2 – in blue, 4 B 1 and 4 A 2 – in green. The vertical dashed line indicates an equilibrium angle (θ = 90.7°) for the ground state.
Minimal energy path PESs for the low-lying states of AsH2 computed in C 2 v symmetry without including SO coupling. The 2 A 1 and 2 B 1 states are shown in black, 2 B 2 and 2 A 2 – in blue, 4 B 1 and 4 A 2 – in green. The D ∞h notation is used for the linear geometry.
PESs for the low-lying states of AsH2 as functions of the As–H2 distance computed for R(H-H) = 1.40 a 0 ≃ R e (H2) without SO coupling.
Computed asymmetric stretch PESs for the low-lying states of AsH2 obtained for R 1 = 2.845 a 0 and θ = 90.7° without including SO coupling.
Calculated PESs for the , , and 4 A ″ −states of AsH2 along one As–H bond distance and the H–As–H angle θ. The other As–H distance is fixed at the ground state equilibrium value of 2.845 a 0.
Calculated electric dipole moment for the transition obtained for the minimal energy path geometry of the state. The crosses show the calculated points, the curve corresponds to the polynomial fit.
Vertical excitation energies, leading configurations, and dipole transitions moments calculated without SO coupling for the lowest electronic states of AsH2 at the ground state equilibrium geometry.
MRD–CI geometries and energies for selected features in the bending potentials of AsH2. Notation min and max used in the second column corresponds to the local extrema in the Λ − S bending PESs.
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