Calculation of vibrational structure in the core and valence esca spectra of CO and N2 |
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Authors: | Jiri Müller Hans Ågren |
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Institution: | Department of Chemistry, University of Bergen, N-5014 Bergen Norway;Institute of Physics, University of Uppsala, Box 530, S-751 21 Uppsala Sweden |
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Abstract: | The vibrational excitations in the core and valence ESCA bands of CO and N2 have been investigated by means of Franck—Condon (FC) analysis. FC factors obtained from optimized geometries and from the force constants of the neutral ground and ionized states are compared with those obtained from calculated ionized-state energy gradients. Geometries, force constants, and energy gradients are calculated both from frozen-orbital energies and from OS RHF wavefunctions. The differences between the results of the methods employed are discussed in the light of experimental data. |
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