Search results for "Ground state"
showing 10 items of 928 documents
Precision experiments on exotic nuclei at IGISOL
2006
Abstract Cooling and trapping techniques of low-energy radioactive ion beams of refractory elements employed at the IGISOL facility are presented with emphasis on high-precision measurements of the ground state properties of exotic nuclei. The impact of the new generation Paul and Penning traps on mass measurements of short-lived nuclei is discussed with examples on precision measurements of masses of super-allowed beta emitters and neutron-rich nuclei. As a new concept the trap-assisted spectroscopy of radioactive ions is presented with applications in collinear laser spectroscopy, decay spectroscopy of isobarically purified sources and in nuclear cross-section measurements by ion counting.
Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy…
2002
The UV fluorescence excitation and dispersed fluorescence spectra of jet-cooled p-methylaniline have been obtained for the S1←S0 transition. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes and with the help of computed vibrational frequencies. The structure of p-methylaniline in both the S0 and S1 states has been studied at ab initio quantum chemical calculations at MP2 and CIS levels of theory using the 6-31+G∗ basis sets. Both low- and high-resolution laser induced fluorescence spectra of p-methylaniline van der Waals complexes with CF3H, CH4 and CF4 have been characterised following jet-expansion investigations. The equilibrium g…
Methylium Ions with OPV Chains − New NIR Dyes
2001
Carbinols, which contain three OPV chains, were generated in convergent syntheses. The extension of the conjugation leads to a bathochromic effect that shifts the absorption from the UV into the visible region. The carbinol series has a convergence limit of the absorption at λmax = 415 nm. The corresponding carbenium ions exhibit a stronger bathochromic shift with the increasing number of repeating units in each chain. Thus, NIR dyes were obtained which show a convergence limit at λmax = 879 nm. The charge distribution in the ground state of the carbocations is discussed on the basis of 13C NMR spectroscopic data.
Electronic, vibrational, and structural properties of a spin-crossover catecholato-iron system in the solid state: theoretical study of the electroni…
2005
As a functional model of the catechol dioxygenases, [(TPA)Fe(Cat)]BPh4 (TPA = tris(2-pyridylmethyl)amine and Cat = catecholate dianion) exhibits the purple-blue coloration indicative of some charge transfer within the ground state. In contrast to a number of high-spin bioinspired systems, it was previously shown that, in the solid state, [(TPA)Fe(Cat)]BPh4 undergoes a two-step S = 1/2 = S = 5/2 spin-crossover. Therefore, the electronic and vibrational characteristics of this compound were investigated in the solid state by UV/Vis absorption and resonance Raman spectroscopies over the temperature range of the transition. This allowed the charge-transfer transitions of the low-spin (LS) form …
Raman and theoretical study of the solvent effects on the sizable intramolecular charge transfer in the push-pull 5-(dimethylamino)-5'-nitro-2,2'-bit…
2006
In this paper, we analyze the degree of intramolecular charge transfer in a push-pull π-conjugated system, 5-(dimethylamino)-5'-nitro-2,2'-bithiophene, from changes in frequencies and relative intensities of its strongestRaman scatterings in a bunch of solvents with different polarities. Density functional theory (DFT) was used as a support of the experimental study. Solvent effects on the molecular and electronic structures and on the vibrational properties were estimated by performing B3LYP/6-31G** calculations within the framework of the polarized continuum model (PCM) developed by Tomasi. Calculations reveal that the molecule is highly polarized in the ground state and behaves as a very…
Dissociative charge transfer from highly excited Na Rydberg atoms to vibrationally excited Na2 molecules
2001
Abstract We report the observation of the vibrational dependence of dissociative charge transfer (DCT), Na2(X1Σg+, v″) + Na∗∗(nl) → Na− + Na + Na+, in a single Na/Na2 supersonic beam at low intrabeam collision energies (1.6 meV) using the STIRAP technique for selective vibrational excitation of Na2 in the electronic ground state and time-of-flight mass analysis of the ions. The efficiency of this process increases by about an order of magnitude in the range 13 ≤ v″ ≤ 22. Some perspectives are discussed regarding the implementation of a field-free ion-imaging technique for the detection of ions that will allow the direct determination of the kinetic energy distributions of product negative i…
Localized excitation effect on dipole moments of oligophenylenevinylenes in their excited Franck–Condon state
2010
Abstract The results from electrooptical absorption measurements (EOAM) on the ground and excited Franck–Condon state dipole moments of oligophenylenevinylenes in 1,4-dioxane and cyclohexane are presented. The dipole moments of quadrupolar dyes in the ground state are not equal zero. This means that one of the functional end groups of these molecules is not on the axis or on the plane with the central part of the molecule. Such a conclusion is confirmed by the quantum-chemical and semi-empirical recalculations. Owing to disorder in the ground-state geometry of the dyes the π–π conjugated system is located on mostly the plane part of the molecule and in the main this part absorbs the light. …
Geant4-aided Quantum State Selective Decay Spectroscopy of 213 Ra
2017
Utilizing the excellent mass resolving power of SHIPTRAP and the charged-particle-g multicoincidence setup TASISpec, the decay path of the 213Ra ground state can be exclusively studied. Based on virtual experiments with Geant4 it is possible to refine the a-branching ratios of the 213Ra ground state as well as g-ray branching ratios in the 209Rn daughter. The present study provides a proof of concept where clean quantum-state selective particle-g decay spectroscopy is used in conjunction with detailed Geant4 Monte-Carlo simulations to gain insight into nuclear structure properties.
Effects of temperature on electron paramagnetic resonance of dangling oxygen bonds in amorphous silicon dioxide
2011
The properties of electron paramagnetic resonance (EPR) signal of oxygen dangling bonds in amorphous SiO2 ("non-bridging oxygen hole centers", NBOHC) in excimer laser-irradiated amorphous SiO2 were studied in the temperature range 20K to 295K. NBOHCs strongly affect optical and chemical properties of amorphous SiO2 -based (nano) structures and their surfaces. The behaviour of their EPR signal is complicated due to a nearly degenerate electronic ground state. It was found that EPR signal has a non-Curie (~1/T) T-dependence down to 40K, indicating that EPR-based concentration estimates routinely obtained at T = 77K underestimate the center concentrations at least by a factor of 1.7. The estim…
Studies of a molecular hourglass: synthesis and magnetic characterisation of a cyclic dodecanuclear {Cr10Cu2} complex.
2006
The synthesis, structure, EPR, and magnetic studies of two dodecanuclear heterometallic cyclic clusters are reported. The compounds have the general formula [R(2)NH(2)](2)[Cr(10)Cu(2)F(14)(O(2)CCMe(3))(22)] (R=Me, 1 or iPr, 2). Both structures contain an array of metal centers which describe an approximate "hourglass", with an ammonium cation in the center of each half of the figure. The chromium sites are all six-coordinate, with the two copper sites five-coordinate. The majority of metal-metal edges are bridged by a single fluoride and two pivalate ligands, while two Cr--Cu edges are bridged by a single fluoride and a single pivalate. Magnetic studies show that 1 and 2 exhibit similar (bu…