Search results for "Excited state"
showing 10 items of 1387 documents
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
2012
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoemission including multiphoton effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near-infrared…
Observation of a narrow inner-shell orbital transition in atomic erbium at 1299 nm
2021
We report on the observation and coherent excitation of atoms on the narrow inner-shell orbital transition, connecting the erbium ground state $[\mathrm{Xe}] 4f^{12} (^3\text{H}_6)6s^{2}$ to the excited state $[\mathrm{Xe}] 4f^{11}(^4\text{I}_{15/2})^05d (^5\text{D}_{3/2}) 6s^{2} (15/2,3/2)^0_7$. This transition corresponds to a wavelength of 1299 nm and is optically closed. We perform high-resolution spectroscopy to extract the $g_J$-factor of the $1299$-nm state and to determine the frequency shift for four bosonic isotopes. We further demonstrate coherent control of the atomic state and extract a lifetime of 178(19) ms which corresponds to a linewidth of 0.9(1) Hz. The experimental findi…
Anisotropic light-shift and magic-polarization of the intercombination line of Dysprosium atoms in a far-detuned dipole trap
2018
We characterize the anisotropic differential ac-Stark shift for the Dy $626$ nm intercombination transition, induced in a far-detuned $1070$ nm optical dipole trap, and observe the existence of a "magic polarization" for which the polarizabilities of the ground and excited states are equal. From our measurements we extract both the scalar and tensorial components of the dynamic dipole polarizability for the excited state, $\alpha_E^\text{s} = 188 (12)\,\alpha_\text{0}$ and $\alpha_E^\text{t} = 34 (12)\,\alpha_\text{0}$, respectively, where $\alpha_\text{0}$ is the atomic unit for the electric polarizability. We also provide a theoretical model allowing us to predict the excited state polari…
Full configuration interaction calculation of singlet excited states of Be3
2004
The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …
A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid
1999
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…
Ab initio study of the C60+Na system
2004
Abstract In this work we present the first CAS-CI calculation of the potential-electronic curves for the lowest states of the C 60 +Na system using a set of local orbitals. These orbitals permit to select a small active space describing the ionic interaction between the C 60 and the Na atom. A binding energy of about 3 eV has been found, a value substantially larger than previous theoretical results.
Imaging of LED-excited autofluorescence photobleaching rates for skin diagnostics
2019
The aim of this study is to develop a novel non-invasive approach for skin cancer (melanoma, basal cell and squamous cell carcinomas) diagnostics by mapping the AF intensity decrease (photo-bleaching) rates under continuous 405 nm LED excitation. For parametric mapping of skin AF intensity decrease rates a sequence of filtered AF imaging under 405 nm LED excitation for 20 seconds at a power density of ~7 mW/cm2 with a frame rate 0.5 fps was recorded and analyzed by cloud-based prototype device. Several clinical cases and potential future applications of the proposed autofluorescence photobleaching rate imaging technique are discussed.
Observation of an Excited $B^{\pm}_c$ Meson State with the ATLAS Detector
2014
A search for excited states of the B±c meson is performed using 4.9 fb-1 of 7 TeV and 19.2 fb-1 of 8 TeV pp collision data collected by the ATLAS experiment at the LHC. A new state is observed through its hadronic transition to the ground state, with the latter detected in the decay B±c→J/ψπ±. The state appears in the m(Bc±π+π-)-m(Bc±)-2m(π±) mass difference distribution with a significance of 5.2 standard deviations. The mass of the observed state is 6842±4±5 MeV, where the first error is statistical and the second is systematic. The mass and decay of this state are consistent with expectations for the second S-wave state of the B±c meson, B±c(2S).
Lowest triplet excited states of a novel heteroleptic iridium(III) complex and their role in the emission colour
2009
Abstract The [Ir(ppy-F 2 ) 2 Me 4 phen] +1 complex, where ppy-F 2 is 2-(2′,4′-fluorophenyl)pyridine and Me 4 phen is 3,4,7,8-tetramethyl-1,10-phenanthroline, has been theoretically investigated by means of DFT calculations. The molecular and electronic properties calculated for [Ir(ppy-F 2 ) 2 Me 4 phen] +1 are compared with those obtained for the simpler [Ir(ppy)(bpy)] +1 complex. The introduction of fluorine substituents in the ppy ligands and the use of phenanthroline instead of 2,2′-bipyridine as the diimine ligand increase the HOMO–LUMO energy gap and blue-shift the emission colour. The phenanthroline ligand causes the appearance of two nearly-degenerate LUMO orbitals of different symm…