Abstract
Generalized oscillator strength (GOS) and optical oscillator strength are calculated within the First Born Approximation for several electronic transitions from the three 1s-core orbitals to the first unoccupied molecular orbitals of the N 2 O molecule. The molecular wave functions were obtained by using the configuration-interaction method, with a Hartree–Fock basis for the occupied molecular orbitals relaxed for each electronic state and improved virtual orbitals for the unoccupied orbitals. For the N1s- π ∗ excitations, the GOS as a function of the transferred momentum K has just a slight dependence on the chemical environment of the two inequivalent nitrogen atoms. However, for the N1s-nsσ excitations, the GOS profiles have completely distinct behaviors, depending on the nitrogen atom from which the excitation takes place. A discussion on the origin of this GOS profile is made and an explanation is proposed.
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