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- W1639444784 abstract "Using multireference configuration interaction methods, the potential energy curves of the ground and several low-lying excited states of the NO+ ion were calculated. We obtain spectroscopic parameters in good agreement with existing experimental data. In order to establish a one-to-one correspondence between the experimentally known term energies of the recently detected b 3Π→a 3Σ+ transition [Huber and Vervloet, J. Mol. Spectrosc. 146, 188 (1991)] and ab initio data, it is necessary to include explicitly spin–orbit and rotational coupling. Spin–orbit matrix elements were evaluated using the microscopic Breit–Pauli Hamiltonian. The off-diagonal coupling matrix elements 〈b 3Π‖HSO‖a 3Σ+〉 and 〈b 3Π‖L‖a 3Σ+〉 are found to depend strongly on the internuclear separation. The calculated vibrationally averaged fine structure parameter of the b 3Π state for v=0 (67.21 cm−1) is found to be in very good agreement with the value determined experimentally (69.699 cm−1)." @default.
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- W1639444784 date "1994-04-15" @default.
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- W1639444784 title "A theoretical description of the <i>b</i> <sup>3</sup>Π→<i>a</i> <sup>3</sup>Σ<sup>+</sup> transition of NO<sup>+</sup>" @default.
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- W1639444784 doi "https://doi.org/10.1063/1.467240" @default.
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