At the same time measurements of the IR multiphoton absorption of the three sensitizers were also performed. The results have been analyzed within the framework of a kinetic model based on the assumption that the rate is controlled by vibrational energy transfer from the multiphoton-excited ...
Owing to intensity perturbations the parallel component is very weak in spite of a transition moment ratio M(E)/M(A1) of about -2. The rovibrational energy level pattern is indicative of local mode behaviour of the v(GeH) = 3 state, in which Coriolis effects are almost absent and simple...
when the molecules are tightly packed, all of them contain vibrational energy. Temperature is referred to as the average kinetic energy of all molecules. When a substance absorbs heat, the molecules start to move
potential energy curves and surfaces of molecules/ molecular potential surfacesspectroscopic observationsmolecular force fieldvibrational levelsrotational constantsmatrix diagonalizationThe problem of evaluating the molecular force field, that is a potential surface, from experimental observations is examined in ...
The first high-resolution analysis of the 10-mm absorption of thioformaldehyde the numerous resonances affecting the ro-vibrational energy levels; especially the massive A-type Coriolis resonance between the out-of-plane wagging mode, ... JM Flaud,WJ Lafferty,A Perrin,... - 《Journal of Quanti...
Calculated molecular orbitals (MOs) support this, showing that the MO corresponding to the quinoidal structure lies higher in energy than the nearly degenerate singly occupied MOs of 7(2+). The vibrational spectra of 7(2+) in all salts were assigned based on a normal-coordinate analysis and ...
For example, 2D materials exhibit stronger electron-phonon and electron-hole interactions, and their energy gaps and effective carrier masses can be easily tuned. Surprisingly, published band gaps of several 2D materials obtained with the GW approach, the state-of-the-art in electronic-structure ...
The partition function contributions were subsequently determined in a harmonic approximation, which allowed for the calculation of entropies, heat capacities, and enthalpies and free enthalpies of formation of gaseous hydrides. This also resulted in vibrational frequencies that have to be scaled by a ...
It has been observed to consist of one main vibrational mode (T2g, at 478 cm−1± 2 cm−1) and two clear crystal electric field (CEF) transitions at higher energy (2130 cm−1± 5 cm−1and 2610 cm−1± 5 cm−1), as shown in Fig. 1. The first band, predicted by ...
In various works, different geometries have been adopted. In this context, it must be said that the properties of 2D materials are highly sensitive to structural parameters18,19,66. Small changes in the lattice constantaalready have a large impact on the energy gap, as seen in Fig.1and Supp...