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Ab initio calculation of the 66 low lying electronic states of HeH+ : adiabatic and diabatic representations

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Academic year: 2021

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Table 1. 1 + states included in the calculations and their dissociation product. In this table, we use the notation H(n) or He(1sn 1 L) to denote the electronic wavefunctions of the corresponding electronic states
Table 5. 1 states included in the calculations and their dissociation product. In this table, we use the notation H(n) or He(1sn 1 L) to denote the electronic wavefunctions of the corresponding electronic states
Table 7. Active spaces used in state-averaged CASSCF calculations. n value 1 + 3 + 1 3 1,3 1 (6σ, 2π ) (X 1 + ) (9σ, 4π, 1δ) (9σ, 4π, 1δ) (A 1 + ) 2 (9σ, 4π, 1δ) (9σ, 4π, 1δ) (9σ, 4π, 1δ) (9σ, 4π, 1δ) 3 (12σ, 6π, 4δ) (12σ, 8π, 2δ) (4σ, 8π, 6δ) (4σ,
Figure 4. Asymptotic behaviour of the three highest n = 2 1 + states. The numbers in the subscript refer to the value of m as defined in table 1
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