The electronic energy gap (Egap) reflects the energy cost for an electron to jump from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). A large Egap usually correlates with remarkable kinetic stability. The calculated values of HOMO–LUMO energy gaps...
An important class of ratiometric thermometers is based on two thermally coupled excited states within a single Ln3+ion. Thermal coupling involves the interaction with one or multiple phonons to bridge the energy gap between the two states, which enables exchange of their populations. At elevated t...
The states with definite projections of the spin and orbital momenta and can be translated into states with definite total angular momentum (that is, the real mesonic states , , ) through Clebsch–Gordan coefficients. The analytical expressions for off-shell matrix elements were obtained using the...
What is the maximum number of electrons per orbital? What is the maximum number of orbitals that may be associated with the quantum number set n = 1, l = 0, and ml = 0? What is the maximum number of orbitals that may be associated with the quantum number s...
s mass-based gravitational attraction to its big, the earth’s rotational speed, the length of the earth’s orbital radius, are all decay synchronously by following an unstoppable trend, while the value of the Sun’s mass-energy scale will increase by following an irreversible mass-energy-...
By definition, it follows that the turnaround time associated with the event is expressed by: $$T=\frac{1}{P\left(E\right)}=\frac{1}{p}.$$ (11) In this paper, the event E is the maximum temperature that exceeds a certain temperature value \({x}_{p}\) and the probability p...
However, compared with n-type Mg3Sb2-based materials, the p-type counterparts exhibit relatively low ZT value due to the only one near-edge valance band at Γ point [29]. The increase of orbital degeneracy [38] or the optimization of the carrier concentration via appropriate element doping (...
The latter possibility seems consistent with the size distribution of refractory inclusions in CV and CR chondrites, for which the characteristically large inclusions present in CV chondrites are expected to re-enter the disk midplane at smaller orbital radii, as well as drift faster inwards ...
2a) of the device, we can move the Fermi level continuously through the energy bands (in this case the conduction band). The maximum resistance state, indicated by the larger black symbols in the figure, corresponds to the situation where the Fermi level aligns with the Dirac point. Close ...
where 𝐼𝑖𝑗Iij is the mutual information of the corresponding orbital pair. This EDGA procedure can be easily conducted using the Kylin quantum chemistry package [35], to develop a satisfying initial guess. 3.4. Pre-Training NNQS with DMRG Method As shown in Figure 3, first, we transf...