Energy oscillator

Slightly later in the output, Gaussian gives the energies, excitation energies oscillator strengths for each computed excited state. 

Table 2.1 shows the top site chemisorption energy for the adsorption of CO onto the Pt/Oj-a-alumina system as a function of metal layers, relative to Pt (111). For the monolayer of metal on the surface there is an enhancement of the CO top site binding energy relative to Pt (111). On the other hand, the second layer of Pt/Ox shows a dramatic decrease in the top site chemisorption energy. For three layers of Pt on this surface, the chemisorption energy oscillates above the Pt (111) energy, eventually returning to the Pt (111) value for n > A. 

The electron densities, bond orders, first six excitation energies, oscillator strengths, and weighting factors of pyrido[l,2-f)]pyridazinium cation were calculated by the PPP semiempirical version of the SCFMO-CI method, which indicated that protonation is expected to take place at the nonbridgehead nitrogen, and nucleophilic substitution is predicted to occur at position 3 (68TCA417i... 

JE, 3dE singlet-singlet or singlet-triplet transition energies, oscillator strength (/) are given in parentheses. 

AE, transition energy /, oscillator strength c, molar extinction coefficient. b Slope of the absorption bond. 

The effect of the Debye screening on the spectra of a few He-like ions was studied by Saha et al. [194] using time dependent perturbation theory. Detailed analysis has been made for the behavior of the orbital energies, polarizabilities transition energies, oscillator strengths and transition... 

One technique that addresses both container reaction and impurity inclusions is a high pressure, RF, melt growth process. With this process, the material is inductively heated by RF energy, oscillating at frequencies between 450 kHz and 4 MHz. Power levels up to 100 kW are available to produce melt temperatures of the order of 2600°C. To prevent decomposition, the chaige is contained in a nitrogen over-pressure of 10 to 100 atm. The liquid aluminium nitride is self-contained in a water-cooled skin, which prevents both container reaction and deleterious inclusions. 

A detailed PPP-CI investigation of the unsubstituted pyrylium and thiopyrylium cations has been carried out by Japanese authors (72T5873). Electronic transition energies, oscillator strengths, 7r-orbital energies, tt-electronic distributions, and 7r-bond orders were reported. From the amount of decrease of the positive charge on the heteroatom, the contribution of carbocationic resonance hybrid structures has been found to be 14.6% for thiopyrylium and 28.4% for pyrylium. 

Combining the idea of solvent-induced changes in molecular structure with the concept of a solvent continuum around the solvatochromic molecule, a micro-structural model of solvatochromism has been developed by Dahne et al., which reproduces, qualitatively correctly and quantitatively satisfactorily, the solvatochromic behavior of simple merocyanine dyes [95b], The results obtained with this model for 5-(dimethylamino)penta-2,4-dienal are in good agreement with the solvent-dependent experimental data such as transition energies, oscillator strengths, r-electron densities, and r-bond energies [95b] cf. also [326, 327],... 

Extension to the use of multi-photon induced luminescence lanthanide-based bioprobes adds new possibilities and challenges to the field. However, there are even fewer examples of multiphoton lanthanide bioprobes because achieving acceptable quantum yields is fairly difficult in view of the numerous nonradiative deactivation pathways created by a wealth of vibrations, including high energy oscillators located far from the emitting lanthanide ion. 

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