Electronic structure of f1 lanthanide and actinide complexes. Part 2. Non-relativistic and relativistic calculations of the ground state electronic structures and optical transition energies of [Ce(η-C5H5)3], [Th(η-C5H5)3] and [Pa(η-C8H8)2]

1997 ◽  
Vol 528 (1-2) ◽  
pp. 19-33 ◽  
Author(s):  
Nikolas Kaltsoyannis ◽  
Bruce E. Bursten
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Electronic Structures ◽  
Optical Transition ◽  
Transition Energies

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Electronic structure of mono(Lewis base)-stabilized borylenes

2019 ◽  
Vol 21 (42) ◽  
pp. 23533-23540 ◽  
Author(s):  
Dongmei Lu ◽  
Yijin He ◽  
Chao Wu
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Electronic Structures ◽  
Lewis Base

Mono(Lewis base)-stabilized 3c-6e borylenes are found to have multiple ground state electronic structures.

Electronic Structure of CdSe/CdXZn1-XS Core/Shell Quantum Dots

2011 ◽  
Vol 284-286 ◽  
pp. 2037-2040
Author(s):  
Guo Zhi Jia ◽  
Yun Feng Wang ◽  
Jiang Hong Yao
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Kinetic Energy ◽  
Electronic Structures ◽  
Band Offset ◽  
Core Shell ◽  
Structure Parameters ◽  
Transition Energies ◽  
Mass Approximation ◽  
Energy Band Offset

The electronic structures of CdSe/CdxZn1-xS core/shell quantum dots are investigated systematically using the effective-mass approximation method. The calculated results have shown that both of the electron and hole are completely localized at the range of core, which can be ascribed to the large energy band offset in valence band and conduction band. The carriers appear in the region of core or shell, which mainly depend on the competition between the kinetic energy and the potential energy in the heterostrucuture QDs. The transition energies can be widely tuned by the changing the structure parameters.

Effects of In-Plane π’ Bonding on Electronic Transition Energies for Inorganic Polymers

1989 ◽  
Vol 173 ◽  
Author(s):  
Kim F. Ferris ◽  
Steven M. Risser ◽  
Angela K. Hanson
Keyword(s):  
Electronic Structure ◽  
Optical Transition ◽  
Inorganic Polymers ◽  
Contour Analysis ◽  
Bond Polarity ◽  
Polymeric Systems ◽  
Transition Energies ◽  
Vertical Ionization Energy ◽  
Semi Empirical ◽  
Electronic Transition Energies

ABSTRACTThe electronic structure of organic and inorganic polymeric systems are well described in terms of their molecular symmetry, even with the large bond polarity shown by such systems as polyphosphazenes. We have performed calculations using the semi-empirical CNDO/1 method to determine the valence electronic structure for a series of model phosphonitrilic and organic compounds. The optical transition energies for phosphonitrilic compounds are greater than their organic counterparts as a result of in-plane π’ bonding interactions. The extent of these interactions is modulated by the electronegativity of the substituent groups on the phosphorus atoms. We report values for the vertical ionization energy and electronic absorption wavelengths, and use molecular orbital contour analysis to show the effects of ligand electronegativity on the π’ network.

Electronic structure and optical transition energies of theUcenter in alkaline-earth fluorides

1978 ◽  
Vol 18 (4) ◽  
pp. 1977-1985 ◽  
Author(s):  
L. E. Oliveira ◽  
B. Maffeo ◽  
H. S. Brandi ◽  
M. L. de Siqueira
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Optical Transition ◽  
Transition Energies

scholarly journals Electronic Structure of n-Cycloparaphenylenes Directly Observed by Photoemission Spectroscopy

2021 ◽  
Author(s):  
Kaname Kanai ◽  
Takuya Inoue ◽  
Takaya Furuichi ◽  
Kaito Shinoda ◽  
Takashi Iwahashi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Photoemission Spectroscopy ◽  
Cyclic Structure ◽  
Visible Absorption ◽  
X Ray ◽  
Inverse Photoemission

A series of n-cycloparaphenylenes ([n]CPP) were studied by ultraviolet photoemission, inverse photoemission, ultraviolet-visible absorption, and X-ray photoemission spectroscopy to detect their unique electronic structures. [n]CPP has a cyclic structure in...

scholarly journals Optical spin-state polarization in a binuclear europium complex towards molecule-based coherent light-spin interfaces

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Kuppusamy Senthil Kumar ◽  
Diana Serrano ◽  
Aline M. Nonat ◽  
Benoît Heinrich ◽  
Lydia Karmazin ◽  
...  
Keyword(s):  
Ground State ◽  
Quantum Information Processing ◽  
Optical Transition ◽  
Molecular Engineering ◽  
Coherent Light ◽  
Nuclear Spins ◽  
Rare Earth Ion ◽  
Molecular Systems ◽  
Homogeneous Linewidth ◽  
State Spin

AbstractThe success of the emerging field of solid-state optical quantum information processing (QIP) critically depends on the access to resonant optical materials. Rare-earth ion (REI)-based molecular systems, whose quantum properties could be tuned taking advantage of molecular engineering strategies, are one of the systems actively pursued for the implementation of QIP schemes. Herein, we demonstrate the efficient polarization of ground-state nuclear spins—a fundamental requirement for all-optical spin initialization and addressing—in a binuclear Eu(III) complex, featuring inhomogeneously broadened 5D0 → 7F0 optical transition. At 1.4 K, long-lived spectral holes have been burnt in the transition: homogeneous linewidth (Γh) = 22 ± 1 MHz, which translates as optical coherence lifetime (T2opt) = 14.5 ± 0.7 ns, and ground-state spin population lifetime (T1spin) = 1.6 ± 0.4 s have been obtained. The results presented in this study could be a progressive step towards the realization of molecule-based coherent light-spin QIP interfaces.

Electronic structure engineering of single atomic Ru by Ru nanoparticles to enable enhanced activity for alkaline water reduction

2019 ◽  
Vol 7 (33) ◽  
pp. 19531-19538 ◽  
Author(s):  
Qi Hu ◽  
Guomin Li ◽  
Xiaowan Huang ◽  
Ziyu Wang ◽  
Hengpan Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Alkaline Water ◽  
Water Reduction ◽  
Ru Nanoparticles ◽  
Enhanced Activity ◽  
Structure Engineering

The electronic structures of single atomic Ru (SA-Ru) were suitably optimized by nearby Ru NPs for boosting the hydrogen evolution reaction (HER) over SA-Ru.

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