Electronic energy of molecules

In the previous chapter, we introduced methods to analyze the structure of surfaces. Now we discuss methods to analyze the chemical composition and the electronic energies of molecules at the surface. 

All molecules consist of atoms in continuous vibration - even at 0 K. Infrared absorption spectra are produced when molecules increase their vibrational energy by absorbing infrared light. The electronic energy of molecules does not change in these transitions (see Fig. 20.4). When a hydrogen chloride molecule absorbs infrared... 

We now begin the study of the electronic energies of molecules. We shall use the Bom-Oppenheiraer approximation, keeping the nuclei fixed while we solve, as best we can, the Schrodinger equation for the motion of the electrons. We shall usually be considering an isolated molecule, ignoring intermolecular interactions. Our results will be most applicable to molecules in the gas phase at low pressure. For inclusion of solvent effects, see Sections 15.22 and 16.7. 

Geometric and electronic stmctures, general and electronic energies of molecules a-cyclopropyl-p-izopropylstyrene, a-cyclopropyl-2,4-dimethylstyrene, a-cyclopropyl-p-ftorstyiene was received by method MNDO and ate shown on Figure 1-, and in Table 1-, respectively. The universal factor of acidity was calculated by formula pKa = 49,4-134,61 q H+ [4], which used with success, for example in [5-35] (where, max - a maximum positive charge on atom of the hydrogen (by Milliken [1]) R =... 

Geometric and electronic structures, general and electronic energies of molecules a-cyclopropyl-p-izopropylstyrene, a-cyclopropyl-2, 4-dimethylstyrene, a-cyclopropyl-p-ftorstyrene was received by method MNDO and are shown on Figs. 1-3 of Section 6.4, and in Tables 1-3 of Section... 

To deal with ET in organic semiconductors, one has to incorporate the coherent motion of electron in the multi-states. The single two-state rate model developed for the donor-acceptor system may not be used straightforwardly. Here, we display a time-dependent wavepacket diffusion (TDWPD) approach for the charge carrier dynamics. In the approach, the nuclear vibrational motions are dealt with the semi-classical fluctuations on the electronic energies of molecules. In this way, we can apply the approach to the nanoscale organic crystals. 

Geometric and electronic structures, general and electronic energies of molecule 1,3-diphenylindene was received by method ab initio in base 6-3IIG and are shown on Fig. 6. and in Table 6. The universal fae-tor of acidity was calculated by formula pKa = 49.04 - 134.6 q + [4,5] (where, q a maximiun positive charge on atom of the hydrogen fimax +0.14 (for 1,3-diphenylindene q alike Table 6)). This same formula is used in references [6-16]. pKa = 30. 

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