molecular electron correlationsmolecular electronic statesoscillator strengthspositive ionsradiative lifetimes/ low-lying electronic statesMg 2+low-lying doublet stateslow-lying quartet statesmultireference configuration interactionThe low-lying doublet and quartet states of Mg 2 + have been studied using a...
Potential energy curves and coupling matrix elements of the one-electron capture by Mg 2+ ions in collision with Zn atoms have been determined at the multi-reference configuration interaction level of theory. The cross sections calculated using a semi-classical approach in the [1–300] keV ...
valence electron. The outermost electron configuration for Mg is 3s 2 , and others are described by 4s 2 , 3d 10 for Ca, 4s 2 for Zn, 3d 10 , 4s 1 for Cu, respectively. The parameters that affect the calculation accuracy are kinetic energy cutoff and the number of k–points ...
The configuration of multiple β domains can effectively regulate interfacial misfit of α/β and β/β1, which are responsible for enhancing the hardness and strength of Mg−Ce alloy. Additionally, this study aims to provide some clues to ...
The authors claim that this emission originates from electron transitions medi- ated by oxygen vacancies. Garcia-Tecedor et al. reported broad emission in undoped SnO2 [26], with peaks cen- tered at 1.94 eV (639 nm), 2.25 eV (551 nm) and 2.58 eV (480 nm) ...
Abbreviations EDAX: Energy dispersive X-ray analysis ORR: Oxygen reduction reaction CV: Current voltage SHE: Standard hydrogen electrode FESEM: Field emission scanning electron microscopy XRD: X-ray diffraction ESCA: Electrochemical active surface area ...
which requires a power management module and connection with bulky wires and conductive pastes25, resulting in an additional interface between the drug reservoir and the electrode. The electron current has to be converted to ion current at the electrode/drug reservoir interface to induce the diffusion...
犾犪狋犻狅狀犳狅狉犿犪 犵 狀犲狊犻狌犿 犾犻犽犲犻狅狀狊 HuFeng ( SchoolofMathematic&PhysicalScience , XuzhouInstituteofTechnology , Xuzhou221111 , Jiangsu , China ) 犃犫狊狋狉犪犮狋 : Usingthemulti configurationDirac FockmethodandthecorrespondingpackageGRASPVU , aswellas consideringtheelectron ...
rise The to partial oxygen vacancy, marked La3+ and Li+ atoms are introduced as as t[hAeOo6b−sx]t,rufrcotemr the low valance from the oxygen acceptor doping on Ti sites depletion by Bi3+ with lone-pair electron. Thus it leads weak bonded between the generated oxygen vacancies and ...
Relativistic R-matrix close-coupling method based on the effective many-body Hamiltonian: electron-impact excitation of the [3s.sup.2] [sup.1][s.sub.0]-3s[... Using the multi-configuration Dirac鈥擣ock self-consistent field method and the relativistic configuration-interaction method, calculation...