Interesting properties of Thomas-Fermi kinetic and Parr electron-electron-repulsion DFT energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systems

2009 ◽  
Vol 30 (9) ◽  
pp. 1445-1453 ◽  
Author(s):  
Sandor Kristyan
Keyword(s):  
Electron Density ◽  
Ground State ◽  
Energy Functional ◽  
Electronic Energy ◽  
Density Approximation ◽  
Molecular Systems ◽  
Thomas Fermi ◽  
Electron Repulsion

scholarly journals ROTATING FERMIONS IN TWO DIMENSIONS: A THOMAS–FERMI APPROACH

2001 ◽  
Vol 15 (19n20) ◽  
pp. 2799-2810
Author(s):  
SANKALPA GHOSH ◽  
M. V. N. MURTHY ◽  
SUBHASIS SINHA
Keyword(s):  
Ground State ◽  
Analytical Approach ◽  
State Energy ◽  
Critical Size ◽  
Energy Functional ◽  
Two Dimensions ◽  
Fermionic System ◽  
Thomas Fermi ◽  
Fermionic Systems ◽  
Analytical Expressions

Properties of confined mesoscopic systems have been extensively studied numerically over recent years. We discuss an analytical approach to the study of finite rotating fermionic systems in two dimension. We first construct the energy functional for a finite fermionic system within the Thomas–Fermi approximation in two dimensions. We show that for specific interactions the problem may be exactly solved. We derive analytical expressions for the density, the critical size as well as the ground state energy of such systems in a given angular momentum sector.

Statistical theory of electron densities at nonzero temperatures

1992 ◽  
Vol 70 (2) ◽  
pp. 478-481 ◽  
Author(s):  
Gary G. Hoffman ◽  
Robert A. Harris ◽  
Lawrence R. Pratt
Keyword(s):  
Statistical Theory ◽  
Electron Density ◽  
Ground State ◽  
Finite Temperature ◽  
Density Functional ◽  
Plasma Chemistry ◽  
Plasma Simulation ◽  
Fermi Theory ◽  
Electron Densities ◽  
Thomas Fermi

This paper derives the finite temperature optimized Thomas–Fermi theory applicable to the electronic structure of atoms, molecules, and ions under conditions where both the bulk electron density and the electron temperature are substantial. The derivation provides a simple rule for transcribing the finite temperature case from the previous ground-state statistical electron-density functional theories. Keywords: plasma simulation, plasma chemistry, statistical theory of electron densities, Thomas–Fermi theory, optimized Thomas–Fermi theory.

Density functional theory and an experimentally-designed energy functional of electron density

2016 ◽  
Vol 18 (37) ◽  
pp. 25984-25992 ◽  
Author(s):  
David A. Miranda ◽  
Paulo R. Bueno
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Ground State ◽  
Density Functional ◽  
Energy Functional ◽  
Quantum Mechanical ◽  
Electron Systems ◽  
Functional Theory ◽  
Capacitance Spectroscopy

We demonstrate that capacitance spectroscopy experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems.

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

2019 ◽  
Author(s):  
Matthew M. Brister ◽  
Carlos Crespo-Hernández
Keyword(s):  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Transient Absorption ◽  
Electronic Energy ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Vibrationally Excited ◽  
Excited State Dynamics ◽  
Π State

<p></p><p> Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived <sup>1</sup>n<sub>O</sub>π* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived <sup>3</sup>ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.</p><p></p>

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.

scholarly journals Time-Resolved Investigation of the Molecular Chemiluminescence SrI(A2∏1/2,3,2,B2∑+→X2∑+) and the Atomic Resonance Fluorescence Sr(53P1→51S0) Following The Pulsed Dye Laser Generation Of Sr(53PJ) in the Presence of CF3I

1995 ◽  
Vol 16 (2) ◽  
pp. 121-138 ◽  
Author(s):  
S. Antrobus ◽  
D. Husain ◽  
Jie Lei ◽  
F. Castaño ◽  
M. N. Sanchez Rayo
Keyword(s):  
Ground State ◽  
Branching Ratio ◽  
Atomic Emission ◽  
Electronic Energy ◽  
Dye Laser ◽  
Pulsed Dye Laser ◽  
Laser Generation ◽  
Buffer Gas ◽  
Resonance Fluorescence ◽  
Time Resolved

A time-resolved investigation is presented of the electronic energy distribution in SrI following the collision of the optically metastable strontium atom, Sr [5s5p(3PJ)], with the molecule CF3I. Sr[5s5p(3PJ)], 1.807 eV above its 5s2(1S0) electronic ground state, was generated by pulsed dye-laser excitation of ground state strontium vapour to the Sr(53P1) state at , λ =689.3 nm {Sr(53P1←51S0)} at elevated temperature (840 K) in the presence of excess helium buffer gas in which rapid Boltzmann equilibration within the 53PJ spin-orbit manifold takes place. Time resolved atomic emission from Sr(53P1→51S0) at the resonance transition and the molecular chemiluminescence from SrI(A2∏1,2,3/2,B2∑+→X2∑+) resulting from reaction of the excited atom with CF3I were recorded and shown to be exponential in character. SrI in the A2∏1/2,3/2 (172.5, 175.4 kJ mol-1) and B2∑+ (177.3 kJ mol-1) states are energetically accessible on collision by direct-I-atomic abstraction between Sr(3P) and CF3I. The first-order decay coefficients for the atomic and molecular emissions are found to be equal under identical conditions and hence SrI(A2∏1/2,3/2, B2∑+) are shown to arise from direct I- atom abstraction reactions. The molecular systems recorded were SrI (A2∏1/2→X2∑+, Δv=0, λ=694 nm), SrI(A2∏3/2→X2∑+, Δv=0, λ=677 nm) and SrI(B2∑+→X2∑+) (Δv=0, λ=674 nm), dominated by the Δv=0 sequences on account of Franck-Condon considerations. The combination of integrated m61ecular and atomic intensity measurements yields estimates of the branching ratios into the specific electronic states, A1/2, A3/2 and B, arising from Sr(53PJ)+CF3I which are found to be as follows: A1/2,1.2 × 10-2; A3/2, 6.7 × 10-3; B, 5.1 × 10-3 yielding ∑SrI(A1/2+A3/2+B)=2.4 × 10-2. As only the X, A and B states SrI are accessible on reaction, assuming that the removal of Sr(53PJ) occurs totally by chemical removal, this yields an upper limit for the branching ratio into the ground state of ca. 98%. The present results are compared with previous time-resolved measurements on excited states of strontium halides that we have reported on various halogenated species resulting from reactions of Sr(53PJ), together with analogous chemiluminescence studies on Sr(3PJ) and Ca(43PJ) from molecular beam measurements.

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