Search results for "Ground state"
showing 10 items of 928 documents
Experimental study of $^{100}$Tc $\beta$ decay with total absorption $\gamma$-ray spectroscopy
2017
International audience; The β decay of Tc100 has been studied by using the total absorption γ-ray spectroscopy technique at the Ion Guide Isotope Separator On-Line facility in Jyväskylä. In this work the new Decay Total Absorption γ-ray Spectrometer in coincidence with a cylindrical plastic β detector has been employed. The β intensity to the ground state obtained from the analysis is in good agreement with previous high-resolution measurements. However, differences in the feeding to the first-excited state as well as weak feeding to a new level at high excitation energy have been deduced from this experiment. Theoretical calculations performed in the quasiparticle random-phase approximatio…
High-resolution spectroscopy of difference and combination bands of SF6 to elucidate the ν3 + ν1 − ν1 and ν3 + ν2 − ν2 hot band structures in the ν3 …
2014
The strong infrared absorption in the ν3 S–F stretching region of sulphur hexafluoride (SF6) near 948 cm−1 makes it a powerful greenhouse gas. Although its present concentration in the atmosphere is very low, it is increasing rapidly, due to industrial pollution. The ground state population of this heavy species is only 32% at room temperature and thus many hot bands are present. Consequently, a reliable remote-sensing spectroscopic detection and monitoring of this species require an accurate modelling of these hot bands. We used two experimental set-ups at the SOLEIL French synchrotron facility to record some difference and combination bands of SF6: (1) a new cryogenic multiple pass cell w…
Toward the Understanding of the Photophysics and Photochemistry of 1-Nitronaphthalene under Solar Radiation: The First Theoretical Evidence of a Phot…
2015
1-Nitronaphthalene belongs to the class of nitrated polycyclic aromatic hydrocarbons, and constitutes an atmospheric pollutant commonly found in urban environments due to its production during incomplete combustions. On the basis of CASPT2//CASSCF quantum chemical calculations, the photophysics and photochemistry of the system under solar exposure have for the first time been studied. According to the characteristics of the incident radiation (either UVA or UVB, both present in the portion of the solar spectrum reaching the earth), a different excited state will be mainly populated. In both cases, the main decay path undertaken by the corresponding bright state leads to an efficient intersy…
Quinoidal oligothiophenes: towards biradical ground-state species.
2009
A family of quinoidal oligothiophenes, from the dimer to the hexamer, with fused bis(butoxymethyl)cyclopentane groups has been extensively investigated by means of electronic and vibrational spectroscopy, electrochemical measurements, and density functional calculations. The latter predict that the electronic ground state always corresponds to a singlet state and that, for the longest oligomers, this state has biradical character that increases with increasing oligomer length. The shortest oligomers display closed-shell quinoidal structures. Calculations also predict the existence of very low energy excited triplet states that can be populated at room temperature. Aromatization of the conju…
Lifetime measurements of the 3D3/2 and 3D5/2 metastable states in CaII
1993
The lifetime of the metastable 3D3/2 and 3D5/2 states of Ca+ ions is determined in a r.f. ion trap by laser excitation of this levels and subsequent time delayed probing of the state population by a second laser. In a buffer gas atmosphere of about 10−5−10−6 mbar of He we observe quenching to the ground state and strong finestructure mixing of the two D-states. This mixing allowes only the determination of the combined lifetime. Our result of τ(3D)=1.24(39) s is in good agreement with theoretical calculations.
Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory
2007
We present the results of ab initio calculations on magnetic and electronic structures of La1�xSrxMnO3 at low doping, x =1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.
BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations
2021
Cobalt based perovskites have great potential for numerous applications. Contrary to a generally assumed hexagonal space group (SG P63/mmc) model as the ground state of BaCoO3 (BCO), our hybrid DFT calculations with B1WC density functional and the symmetry group–subgroup derived crystal structure model support the ground state of BCO to be indeed monoclinic, in agreement with recent experimental predictions [Chin et al., Phys. Rev. B, 2019, 100, 205139]. We found for the monoclinic BCO that the C-type anti-ferromagnetic low-spin (AFM LS) state (SG P2/c) is energetically only slightly more preferential at 0 K than the ferromagnetic (FM) LS state (SG C2/c). In turn, these monoclinic structure…
Adenine and 2-aminopurine: Paradigms of modern theoretical photochemistry
2006
Distinct photophysical behavior of nucleobase adenine and its constitutional isomer, 2-aminopurine, has been studied by using quantum chemical methods, in particular an accurate ab initio multiconfigurational second-order perturbation theory. After light irradiation, the efficient, ultrafast energy dissipation observed for nonfluorescent 9H-adenine is explained here by the nonradiative internal conversion process taking place along a barrierless reaction path from the initially populated 1 (ππ* L a ) excited state toward a low-lying conical intersection (CI) connected with the ground state. In contrast, the strong fluorescence recorded for 2-aminopurine at 4.0 eV with large decay lifetime …
Improved calculations of beta decay backgrounds to new physics in liquid xenon detectors
2020
We present high-precision theoretical predictions for the electron energy spectra for the ground-state to ground-state $\beta$ decays of $^{214}$Pb, $^{212}$Pb, and $^{85}$Kr most relevant to the background of liquid xenon dark matter detectors. The effects of nuclear structure on the spectral shapes are taken into account using large-scale shell model calculations. Final spectra also include atomic screening and exchange effects. The impact of nuclear structure effects on the $^{214}$Pb and $^{212}$Pb spectra below $\approx100$ keV, pertinent for several searches for new physics, are found to be comparatively larger than those from the atomic effects alone. We find that the full calculatio…
The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations
2014
The millimetre- and submillimetre-wave spectra of the five common isotopologues of (GeO)-O-16 in their electronic and vibrational ground state have been recorded in the spectral region 115-732GHz; for (GeO)-Ge-74-O-16, the rotational spectrum in the v = 1 state has been detected as well. Exploiting the high precision of the measurements, the Born-Oppenheimer breakdown parameter Delta(Ge)(01) could be determined from a Dunham analysis of the spectral data, whereas Delta(O)(01) was obtained from quantum-chemical calculations, because of the lack of high-precision measurements for the (GeO)-O-18 isotopologues. From the rotational equilibrium constant, the Born-Oppenheimer equilibrium distance …