the exciton binding energy and related properties from various flavors of DFT calculation Polarization Energy In general, the molecular energies and molecular orbital energies in the
XIV 4.2.2 Ionization Potential, Electron Affinity and Molecular Orbital Energy their wide applications in electronic devices. Energy levels and band gap of the organic
. ............................ 25 Table 2. The computed optimized structure of CO, O2, atomic O and CO2 on NPG surface : Adsorption energy (Eads), distance of molecules, Bader charge and Charge different density
macroscopic average plots of the electrostatic potential energy and potential energy lineup value the electrostatic energy of a classical repulsive gas (internal potential energy), and
Orbital Energies of IP131 and EA131 . . . . . . . .302.4.6Atomization Energy of AE113 the correction of long-range potential behavior, and previousstudies focus only on a very
. . Optimization of geometrical structure is completed at the lowest molecular energy, and then we . .................................................. 99 Fig. 4- 19 Molecular orbital pattern at frontier orbitals of NPB and simulated
excited states . . . . . . . . . . . . . . . . . .413.8Potential energy surface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .564Molecular Electrostatic Potential on the Proton-Donating Nuclei and Excited-state
prediction between these two methods, including the description of the anionic potential energy 英文縮寫對照表 1. HF: ab initio Hartree-Fock 2. TD-DFT :time-dependent density functional
doi:10.6342/NTU201701326 xvi Figure 4.4-1. Comparison of the surface area (a) and bond centers on the surface of hydrogen bond acceptors and donor
of metal ions binding and their competition44. Most of these studies aimed to understand functional roles of Cys in proteins. Compared to studies on HBs to CH, NH, and OH, there are
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