An Evolved Explanation for the Molecular Geometry and Electronic Structure of Diphenyl-Substituted Cyclic Trimethylenemethane in the Ground State:  A Nearly Planar Conformation with a Considerably Localized Electronic State

2005 ◽  
Vol 70 (10) ◽  
pp. 3806-3813 ◽  
Author(s):  
Hiroshi Ikeda ◽  
Hayato Namai ◽  
Hirotsugu Taki ◽  
Tsutomu Miyashi
Keyword(s):  
Electronic Structure ◽  
Electronic State ◽  
Ground State ◽  
Molecular Geometry ◽  
Planar Conformation

The electronic structure of N2O4. II. The 'π-only' structure

1965 ◽  
Vol 18 (12) ◽  
pp. 1885 ◽  
Author(s):  
RD Brown ◽  
RD Harcourt
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Ground State ◽  
Bond Lengths ◽  
Planar Conformation ◽  
Alternative Structure

Molecular orbital studies for the "π-only" electronic structure for N2O4 are presented. They indicate that such a structure is unsatisfactory because it (i) implies a paramagnetic ground state for the molecule, (ii) predicts incorrect trends in NO bond lengths, strengths, and ONO angles, and (iii) is of considerably higher energy than an alternative structure previously described. It also would seem to imply a non-planar conformation for the molecule.

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...

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds

2009 ◽  
Vol 48 (16) ◽  
pp. 7750-7764 ◽  
Author(s):  
Kevin R. Kittilstved ◽  
Lilit Aboshyan Sorgho ◽  
Nahid Amstutz ◽  
Philip L.W. Tregenna-Piggott ◽  
Andreas Hauser
Keyword(s):  
Electronic Structure ◽  
Ground State

Quantum dynamics of the photostability of pyrazine

2015 ◽  
Vol 17 (44) ◽  
pp. 29518-29530 ◽  
Author(s):  
Matthieu Sala ◽  
Stéphane Guérin ◽  
Fabien Gatti
Keyword(s):  
Electronic State ◽  
Ground State ◽  
Quantum Dynamics ◽  
Ground Electronic State ◽  
Conical Intersection ◽  
Radiationless Decay

We propose a new mechanism for the radiationless decay of photoexcited pyrazine to its ground electronic state involving a conical intersection between the dark Au(nπ) state and the ground state.

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