0x103908000 - 0x103908ff7 +com.microsoft.VSCodeInsiders (1.23.0-insider - 1.23.0-insider) <9B1B5ABE-4F6D-3369-8F7C-1A8FCED89D02> /Applications/Visual Studio Code - Insiders.app/Contents/MacOS/Electron 0x103914000 - 0x107bb9f8f +com.github.electron.framework (0) <2E0F3201-CCF3-3D84...
We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. ...
The latter spectra recorded at different ionising electron energy indicate the presence of two metastable excited states at energies of 1.2 and 1.5 eV above the N2+2(X 3 Pi u) ground state. Based on the latest ab initio configuration interaction quantum chemical calculations the two states are ...
The formation energy of defectXwith charge stateq,Ef[Xq], was calculated by Ef[Xq]=Etot[Xq]−Etot[bulk]−∑iniμi+qEF+Ecorr Here,Etot[Xq]andEtot[bulk] are the total energies of the defective and pristine supercells, respectively. We used a 4 × 4 × 4 supercell for...
Electron configuration calculations confirm that the orbitals of the Mg and Ga atoms are sp hybridized in all the ground state isomers. Finally, to provide the corresponding data for possible future experimental validation, the present work also presents theoretical calculations of the IR, Raman and ...
The marriage of the FeN4 moiety and MXene boosts oxygen reduction catalysis: Fe 3d electron delocalization matters. Adv. Mater. 30, 1803220 (2018). Article Google Scholar Potze, R. H., Sawatzky, G. A. & Abbate, M. Possibility for an intermediate-spin ground state in the charge-...
For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessaryN-representability ...
GROUND-STATE ORDERED STRUCTURES OF TERNARY III-V SEMICO-NDUCTOR ALLOYS三元Ⅲ─V半导体合金的基态有序结构 来自 OALib 喜欢 0 阅读量: 45 作者:王世范,倪军,段文晖 摘要: 本文将原子位形几率波理论推广到三元复式格子体系,研究了(A~ⅢB~Ⅴ)_(1-x)C_(2x)~(Ⅳ)型合金最稳定超晶格的原子排列,由理论得到...
Besides, divacancy defects can control the electron-donating capability of the carbon support, ultimately affecting the charge state and the d-band center of the Fe site (Supplementary Fig. 4). However, these factors are difficult to elucidate the orientation-dependence of the ORR activity of the...
Configuration Mixing in the C 14 Ground State An analysis of recent C/sup 14/(d,t)C/sup 13/ experiments is presented which indicates that there is considerable configuration mixing in the C/sup 14/ ground state. With a rather arbitrary choice of the C/sup 14/ and N/sup 14/ state wav...