Search results for " atom"
showing 10 items of 1526 documents
Global fixed point proof of time-dependent density-functional theory
2011
We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point question for potentials on a given time-interval. We show that the unique fixed point, i.e. the unique potential generating a given density, is reached as the limiting point of an iterative procedure. The one-to-one correspondence between densities and potentials is a straightforward result provided that the response function of the divergence of the internal forces is bounded. The existence, i.e. the v-representability of a density, can be proven as wel…
Ķīmisko elementu satura izvērtējums Madonas novada ābolos
2015
Ķīmisko elementu satura izvērtējums Madonas novada ābolos. Reinerte S., zinātniskais vadītājs Dr. ķīm., doc. Rudoviča V. Bakalaura darbs, 39 lpp., 14 attēli, 8 tabulas, 28 literatūras avoti, 9 pielikumi, latviešu valodā. Darbā veikta ķīmisko elementu kvantitatīvā analīze Madonas novadā ievāktajos ābolos. Izvērtēts elementu (Ca, K, Cu, Fe, Mg, P, Cd, Pb) saturs ābolos, atkarībā no paraugu ņemšanas vietas urbanizācijas. Elementu kvantitatīvā satura analīze veikta izmantojot viļņu dispersijas rentgenfluorescences spektrometrijas, liesmas un elektrotermālās atomabsorbcijas spektrometrijas un liesmas fotometrijas metodes.
ChemInform Abstract: The Ins and Outs of Proton Complexation
2009
Proton complexation differs from simple protonation by the fact that the coordinated hydrogen atom is bound intramolecularly to more than one donor atom. This is usually achieved by covalent bonding supplemented by hydrogen bonding. In a few cases, however, the complexed proton is hydrogen-bound to all donor atoms, which gives rise to single well (SWHB) and low barrier (LBHB) hydrogen bonds. This tutorial review highlights a full range of proton complexes formed with chelating and “proton-sponge”-type ligands, cryptand-like macropolycycles, and molecules of topological relevance, such as rotaxanes and catenanes. The concept of proton complexation can explain how the smallest cation possible…
New qsar models for polyhalogenated aromatics
1994
Electronic properties of polychlorinated dibenzo p dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), polychlorinated biphenyls (PCBs), and polychlorinated diphenyl ethers (PCDEs) were calculated using the semi-empirical AM1 method The calculated electronic descriptors — the energy of the lowest unoccupied molecular orbital (ELUMO), the energy of the highest occupied molecular orbital (EHOMO), the ELUMO-EHOMO gap (dE), and molecular polarizability — are related to the Ah receptor binding affinity values of PCDDs, PCDFs, and PCBs and immunotoxicity values for PCDEs The quantitative structure activity relationships (QSARs) based on chlorine substitution patterns were also constructed, an…
Precision measurement of the ionization energy of a single trapped $^{40}$Ca$^+$ ion by Rydberg series excitation
2020
A complete set of spectroscopic data is indispensable when using Rydberg states of trapped ions for quantum information processing. We carried out Rydberg series spectroscopy for $nS_{1/2}$ states with $38 \leq n \leq 65$ and for $nD_{5/2}$ states with $37\leq n \leq 50$ on a single trapped $^{40}$Ca$^+$ ion. From a nonlinear regression to resonance frequencies, we determined the ionization energy of 2 870 575.582(15) GHz, measured 60 times more accurately as compared to the accepted value and contradicting it by 7.5 standard deviations. We confirm quantum defect values of $\delta_{S_{1/2}}=1.802995(5)$ and $\delta_{D_{5/2}}=0.626888(9)$ for $nS_{1/2}$ and $nD_{5/2}$ states respectively, wh…
Towards Rydberg quantum logic with trapped ions
2016
We demonstrate the excitation of ions to the Rydberg state $22F$ by vacuum ultraviolet radiation at a wavelength of $123\,\text{nm}$ combined with the coherent manipulation of the optical qubit transition in $^{40}\text{Ca}^+$. With a tightly focused beam at $729\,\text{nm}$ wavelength we coherently excite a single ion from a linear string into the metastable $3D_{5/2}$ state before a VUV pulse excites it to the Rydberg state. In combination with ion shuttling in the trap, we extend this approach to the addressed excitation of multiple ions. The coherent initialization as well as the addressed Rydberg excitation are key prerequisites for more complex applications of Rydberg ions in quantum …
Detection of missing low-lying atomic states in actinium
2020
Two lowest-energy odd-parity atomic levels of actinium, 7s^27p 2P^o_1/2, 7s^27p 2P^o_3/2, were observed via two-step resonant laser-ionization spectroscopy and their respective energies were measured to be 7477.36(4) cm^-1 and 12 276.59(2) cm^-1. The lifetimes of these states were determined as 668(11) ns and 255(7) ns, respectively. In addition, these properties were calculated using a hybrid approach that combines configuration interaction and coupled-cluster methods in good agreement. The data are of relevance for understanding the complex atomic spectra of actinides and for developing efficient laser-cooling and ionization schemes for actinium, with possible applications for high-purity…
Relating quantum incoherence, entanglement and superluminal signalling
2020
Hereby we inspect two-partite entanglement using thought experiment that relates properties of incoherently mixed states to the impossibility of faster-than-light (FTL) signalling. We show that if there appears a way to distinguish ensembles of particles that are described by the same density matrix, but are generated using different pure states - properties of entanglement (namely, non-classical correlations) could be employed to create an FTL signalling device. We do not claim FTL signalling is possible, rather, we establish the logical connection between the aforementioned properties of current physical theory which has not so far been evident.
Robust quantum control by shaped pulse
2013
Considering the problem of the control of a two-state quantum system by an external field, we establish a general and versatile method that allows the derivation of smooth pulses, suitable for ultrafast applications, that feature the properties of high-fidelity, robustness, and low area. Such shaped pulses can be viewed as a single-shot generalization of the composite pulse technique with a time-dependent phase.
FitAik: a package to calculate least-square fitted atomic transitions probabilities. Application to the Er+ lanthanide ion
2022
We present a new method implemented in our new package \textit{FitAik}, to perform least-squares fitting of calculated and experimental atomic transition probabilities, by using the mono-electronic transition integrals $\langle n\ell |r| n'\ell' \rangle$ (with $r$ the electronic radial coordinate) as adjustable quantities. \textit{FitAik} is interfaced to the Cowan suite of codes, for which it automatically writes input files and reads output files. We illustrate our procedure with the example of Er$^{+}$ ion, for which the agreement between calculated and experimental Einstein coefficients is found to be very good. The source code of \emph{FitAik} can be found on GitLab, and the calculated…