Etude de la transition A6Σ+–X6Σ+ de l'oxyde de manganèse MnO

1975 ◽  
Vol 53 (4) ◽  
pp. 431-434 ◽  
Author(s):  
B. Pinchemel ◽  
J. Schamps
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Low Pressure ◽  
Lower State ◽  
Rotational Analysis ◽  
Visible System

In order to obtain information relating to the electronic structure of MnO, the visible system of this molecule has been photographed from an arc at a low pressure of oxygen. New bands have been observed. The rotational analysis of the 1–0 band has shown that this system comes from a A6Σ+–X6Σ+ transition, the lower state of which is the ground state of MnO. The rotational and spin–spin constants of the two states involved in the transition have been determined.

A 4Σ−–2Π TRANSITION OF THE SiF MOLECULE

1962 ◽  
Vol 40 (5) ◽  
pp. 586-597 ◽  
Author(s):  
R. D. Verma
Keyword(s):  
High Resolution ◽  
Ground State ◽  
Electronic States ◽  
Lower State ◽  
Rotational Analysis ◽  
Rotational Constants

The η bands of SiF, in the region 3300–3400 Å, have been photographed in emission at high resolution. A detailed rotational analysis has shown that these bands represent a 4Σ−–2Πτ transition. The lower state is the ground state of the molecule. The principal rotational constants of the upper and lower electronic states in cm−1 are as follows:[Formula: see text]A discussion of the electron configurations is also given.

ROTATIONAL ANALYSIS OF THE γ SYSTEM OF THE PO MOLECULE

1958 ◽  
Vol 36 (11) ◽  
pp. 1526-1535 ◽  
Author(s):  
K. Suryanarayana Rao
Keyword(s):  
Ground State ◽  
Electronic Transition ◽  
Lower State ◽  
High Dispersion ◽  
Rotational Analysis ◽  
Small Perturbations ◽  
Rotational Constants ◽  
The One

The bands of the γ system of the PO molecule have been photographed under high dispersion (0.35 Å/mm). A rotational analysis of the 0–0, 0–1, and 1–0 bands is given, which differs from the one previously given by Sen Gupta. In addition, four more bands, namely, the 1–2, 2–1, 2–3, and 2–4 bands, have been analyzed. The bands are attributed to the electronic transition, A3Σ–X2Πreg, the lower state being the ground state of the molecule. The new rotational constants for the ground state are the following:[Formula: see text]The spin doubling in the upper state is small. Perturbations in the v = 0 level of the upper state, which were not reported previously, are observed and discussed. They supply a welcome confirmation of the correctness of the analysis here presented.

ROTATIONAL ANALYSIS OF THE β BANDS OF PHOSPHORUS MONOXIDE

1959 ◽  
Vol 37 (2) ◽  
pp. 136-143 ◽  
Author(s):  
Nand Lal Singh
Keyword(s):  
Ground State ◽  
Band System ◽  
Electronic States ◽  
Rotational Analysis ◽  
Rotational Constants ◽  
Fine Structures ◽  
Π State

The fine structures of three of the β bands of PO which occur near 3200 Å have been analyzed. The analysis shows that the upper state of this band system is a 2Σ and not a 2Π state as previously believed. The rotational constants of both electronic states have been determined and it is found that the ground state constants, previously determined from the γ bands, are incorrect.

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

An exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground state

2006 ◽  
Vol 124 (20) ◽  
pp. 204307 ◽  
Author(s):  
Lori A. Burns ◽  
Daniel Murdock ◽  
Patrick H. Vaccaro
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Nuclear Dynamics
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