The interaction between atoms Cu Cu, Pd Pd as well as Cu Pd were calculated by Quantum Sutton Chen (Q SC) many body potential.
Bond dissociation enthalpy (BDE) of BHPE was calculated by quantum chemistry with the B3LYP method of 6-311++G** 6-311++G** and found to basis.8 kcal/mol, very closetso thandofoundP (65.0 kcal/mol) and HCPK (63.5 kcal/mol).
Detonation properties including relative specific impulses (RIs), detonation velocities (VD) and pressures (PD), heats of detonation (HOD), heats of formation (HOF) in gas phase, and crystal densities of furazans and furoxans are calculated by quantum chemistry, molecular mechanics and Monte Carlo methods.
If the system is subject to known dissipation and decoherence mechanisms, the quantum system evolution may be modeled theoretically and the process matrix be calculated by solution of the quantum master equation.
The quantum level can be calculated by {varepsilon}_n=frac{{left(hslash pi nright)}^2}{2{m}^{L}^2} (1 where ε n is the quantum level, ħ is the reduced Planck constant, m* is the effective mass of the hole, L is the width of quantum well, and n is the quantum number.
The quantum efficiency can be calculated by following formula:, where Ec is the emission of sample, Ea is the emission of integrating sphere, La is the scatter of integrating sphere, and Lc is the scatter of sample, and after deducting the error of attenuating plate, the results are shown in Table 1.
The fluorescence quantum yields can be calculated by using the following equation: 1where the subscripts s and r refer to the sample and the standard, respectively, Φ is the quantum yield, F is the integrated emission intensity, A is the absorbance, and n is the refractive index.
The linear conductance of the double quantum ring at zero temperature can be calculated by the Landauer Formula [32], (18).
Φ can be calculated by the equation ϕ = B → ⋅ S →, where B is the magnetic field threading the AB interferometer and S is the corresponding area of the quantum ring consisting of the double quantum dots and metallic electrodes.
