Transition energies, calculation

Aroeste). Transition Energies Calculation [thereof] from the 6 1... 

Table 4.22. Optical spectral (one-electron) transition energies ( ) calculated for manganese oxides using the MS-SCF-ATa method, compared with experimentally observed transitions assigned to charge transfer, crystal field, valence band conduction band and crystal field conduction band transitions...

The electronic transition (energy and oscillator strength) calculated for tri-X-substituted cyclopropenium ion by INDO is set out in Table 7. The transition energy calculated for the triaminocycloprope-... 

F (H20)snMh the spectrum calculated for photodetachment of an electron into a pre-existing solvent cavity (at 0.1 eV resolution). The 0 0 transition energy, calculated from experimental data, and the band centers calculated for 3d — 4s and MLCT absorptions are indicated with arrows. 

For states with ungerade symmetry, the agreement between the transition energies calculated with active spaces C1-C2 and D is in most cases acceptable, with a maximum difference of 0.2 eV. An exception is the first transition. In this case the difference between the... 

Table 2. Comparison of the shake-up transition energy calculated by using the STS method with the HF and experimental results, respectively. All energies are in eV. The shake-up process for neon is defined by the transition Ne (ls 2s V) - Ne (ls 2s 2p 3p )...

Figure 4. Evolution with the inverse number of thiophene rings, 1/n, of the INDO/MRD-CI So->S, (solid line, closed circles) and Sq- T4 (dashed line, open circles) energies. Note that the transition energies calculated for Th3 were not included in the linear fits.

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