Calculation of the ground state electronic structures and electronic spectra of di- and trisulfide radical anions by the scattered wave-SCF-X.alpha. method

1976 ◽  
Vol 98 (6) ◽  
pp. 1417-1424 ◽  
Author(s):  
F. Albert Cotton ◽  
Jane B. Harmon ◽  
Richard M. Hedges
Keyword(s):  
Ground State ◽  
Electronic Spectra ◽  
Electronic Structures ◽  
Scattered Wave ◽  
Radical Anions

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...

scholarly journals The Electronic Spectra and Electronic Structures of the Nitrobenzene and Nitrotoluene Anions

1963 ◽  
Vol 36 (10) ◽  
pp. 1357-1362 ◽  
Author(s):  
Akira Ishitani ◽  
Keiji Kuwata ◽  
Hiroshi Tsubomura ◽  
Saburo Nagakura
Keyword(s):  
Electronic Spectra ◽  
Electronic Structures

scholarly journals Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

2018 ◽  
Vol 207 ◽  
pp. 233-250 ◽  
Author(s):  
Javier Segarra-Martí ◽  
Vishal K. Jaiswal ◽  
Ana Julieta Pepino ◽  
Angelo Giussani ◽  
Artur Nenov ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Ground State ◽  
Electronic Spectra ◽  
Crucial Role ◽  
Electronic Spectroscopy ◽  
Two Dimensional ◽  
Molecular Conformations ◽  
Computational Strategy

A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which allows characterising ground state conformations of flexible nucleobase aggregates that play a crucial role in nucleic acid photochemistry.

The electronic spectra of phenyl radicals

1965 ◽  
Vol 287 (1411) ◽  
pp. 457-470 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Ground State ◽  
Electronic Spectra ◽  
Flash Photolysis ◽  
Visible Region ◽  
Electronic Configuration ◽  
Vibrational Structure ◽  
Fundamental Frequencies

An electronic absorption spectrum, attributed to phenyl, has been observed in the visible region with origin at 18 908 cm -1 after flash photolysis of benzene and halogenobenzenes. Similar spectra of fluoro, chloro and bromo phenyl are observed after flash photolysis of disubstituted benzenes. The vibrational structure of the phenyl spectrum has been analysed in terms of two fundamental frequencies at 571 and 896 cm -1 which correspond to the e 2 g and a 1 g frequencies of the B 2 u state of benzene. The ground state of phenyl has a π 6 n electronic configuration and the observed transition is interpreted as 2 A 1 → 2 B 1 resulting from a π → n excitation.

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.

A first principles investigation of the electronic structure of actinide oxides

2010 ◽  
Vol 1265 ◽  
Author(s):  
Leon Petit ◽  
Axel Svane ◽  
Zdzislawa Szotek ◽  
Walter Temmerman ◽  
Malcolm Stocks
Keyword(s):  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
The Self ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Oxidation Number ◽  
Actinide Oxides ◽  
Ionic Nature

AbstractThe ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations using the self-interaction corrected local spin-density approximation. Our study reveals a strong link between preferred oxidation number and degree of localization. The ionic nature of the actinide oxides emerges from the fact that those oxides where the ground state is calculated to be metallic do not exist in nature, as the corresponding delocalized f-states favour the accommodation of additional O atoms into the crystal lattice.

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