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- W2030480441 abstract "Generalized oscillator strengths (GOS) for the dipole forbidden quadrupole allowed Lyman-Birge-Hopfield (LBH) valence transition of ${mathrm{N}}_{2}$ have been calculated. Complete active space self-consistent-field (CAS) and multireference configuration interaction (MRCI) wave functions of several types have been used and their effects on the computed GOS profiles discussed. Orthogonal and nonorthogonal molecular orbitals have been employed. The latter allows the explicit inclusion of relaxation effects in the excited state leading to a clear spectra interpretation. Hartree-Fock (HF) and CAS wave functions have been compared as a previous step before the MRCI calculations. Differences between the respective GOS profiles were found, with the CAS MRCI GOS curve being slightly closer to experiment than the HF MRCI one. Agreement between the present theoretical CAS MRCI GOS profile employing nonorthogonal orbitals and recent experimental results are very favorable, being the best one among available theoretical calculations in the literature." @default.
- W2030480441 created "2016-06-24" @default.
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- W2030480441 date "2007-01-09" @default.
- W2030480441 modified "2023-10-18" @default.
- W2030480441 title "Reexamination of the Lyman-Birge-Hopfield transition ofN2: Configuration-interaction generalized oscillator strengths" @default.
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- W2030480441 doi "https://doi.org/10.1103/physreva.75.012706" @default.
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