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- W2072081657 abstract "Extensive calculations of the ground-state energy of the N2 molecule have been performed by means of the MC SCF and MR CI(SD) methods which are defined in terms of a 20-configuration reference space including all the configurations required for a correct description of the dissociation of the triple bond. The AO basis contained the 3d2flg polarization set. The whole potential curves have been obtained using the same approach. The calculations yields the lowest total energies and the most accurate results for De ( = 9.629 eV) and Re ( = 2.078 au) obtained so far in extensive variational calculations. Further evaluation of the quality of our potential curves is made by comparing vibrational intervals, rotational constants and several spectroscopic constants with experimental values. A very satisfactory agreement has been found." @default.
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- W2072081657 date "1987-01-01" @default.
- W2072081657 modified "2023-09-27" @default.
- W2072081657 title "Accurate MR CI studies of the N2 ground state" @default.
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- W2072081657 doi "https://doi.org/10.1016/0301-0104(87)80139-8" @default.
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