Search results for "Spectroscopy"

Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory

1999

Abstract The electronic properties and transition properties have been investigated for the lowest singlet electronic states of benzene using coupled cluster response theory. The polarizabilities have been calculated for the ground state and the 1 1 B 2u , 1 1 B 1u 1 1 E 1u and 2 1 E 1u excited states. The dipole allowed transitions out of these states have also been calculated and discussed in the context of the calculated polarizabilities. Oscillator strengths and the second electronic moments of the charge distributions have been used to characterize and identify qualitative features of the individual states. The performance of coupled cluster singles (CCS), the recently proposed CC2 mod…

Preparation and structural studies on dibutyltin(IV) complexes with pyridine mono- and dicarboxylic acids

2004

Abstract A number of organotin(IV) complexes with pyridine mono- and dicarboxylic acids (containing ligating –COOH group(s) and aromatic {N} atoms) were prepared in the solid state. The bonding sites of the ligands were determined by means of FT-IR spectroscopic measurements. It was found that in most cases the –COO− groups form bridges between two central {Sn} atoms, thereby leading to polymeric (oligomeric) complexes. On this basis, the experimental 119Sn Mossbauer spectroscopic data were treated with partial quadrupole splitting approximations. The calculations predicted the existence of complexes with octahedral (oh) and trigonal-bipyramidal (tbp) structures, but the formation of comple…

Quadrupole excitation of stored ion motion at the true cyclotron frequency

1995

Abstract The motion of an ion in a Penning trap has been investigated in the presence of an azimuthal quadrupole radio frequency field and a damping force provided by buffer gas collisions. Analytical expressions are derived which describe the line shape of the cyclotron resonance as well as the properties of the mass-selective cooling mechanism for heavy ions. Excellent agreement is observed between theoretical results and experimental data obtained with the tandem Penning trap mass spectromer ISOLTRAP at ISOLDE (CERN).

Excitation modes for fourier transform-ion cyclotron resonance mass spectrometry.

1992

AbstractVarious geometric configurations for the excitation of coherent ion motion in Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR/MS) are analyzed (in some cases for the first time) with unified notation. The instantaneous power absorption, F·v, in which v is ion velocity and F the force produced by the applied excitation electric field (harmonic, single frequency, on-resonance, in-phase), is time averaged and then set equal to the time rate of change of ion total (cyclotron + magnetron + trapping) energy, to yield a differential equation that is readily solved for the (time-dependent) amplitude of each of the various ion motions. The standard FT-ICR excitation (name…

Theory of quadrupole detection fourier transform-ion cyclotron resonance

1991

Abstract The theoretical basis of the recently introduced quadrupole detection Fourier transform-ion cyclotron resonance technique is developed by use of the concept of image charges induced in the detection electrodes. The appearance of resonances at frequencies 2ω+, 2ω−, (ω+ + ω−) and (ω+ − ω−) is explained. The new method is compared with the standard (dipole) detection scheme. Techniques are suggested allowing the simultaneous determination of all resonance frequencies ω+ (perturbed, or reduced, cyclotron frequency), ω− (magnetron frequency) and ωz (trapping frequency).

The elliptical Penning trap: Experimental investigations and simulations

2008

Abstract The application of an additional azimuthal quadrupolar electrostatic field to a Penning trap leads to a field configuration referred to as an elliptical Penning trap. The resulting changes of the radial ion motions have been investigated experimentally and by use of simulations. The eigenfrequencies, i.e., the magnetron frequency ω ˜ − and the reduced cyclotron frequency ω ˜ + , are found to be shifted with respect to those of the standard Penning trap ω − , ω + , respectively. As the shift of the magnetron frequency ω ˜ − is larger than that of the reduced cyclotron frequency ω ˜ + their sum ω ˜ + + ω ˜ − is also a function of the ellipticity and no longer equal to the cyclotron f…

Mass measurements of very high accuracy by time-of-flight ion cyclotron resonance of ions injected into a penning trap

1989

Abstract The possibility of absolute mass measurements using time-of-flight detection of ion cyclotron resonance on ions injected into a Penning trap has been demonstrated. Resolving powers of 2 million have been achieved, with accuracies of about 0.5 ppm. Absolute accuracy is obtained by direct observation of the sum frequency of the cyclotron and the magnetron motions through the use of an azimuthal quadrupole r.f. field to transform initial magnetron motion into cyclotron motion. Imperfections of the Penning trap leading to systematic errors are discussed. The system has been designed specifically to measure the masses of radionuclides produced at the on-line isotope separator ISOLDE. Wi…

Damping effects in Penning trap mass spectrometry

2011

Abstract Collisions of ions with residual gas atoms in a Penning trap can have a strong influence on the trajectories of the ions, depending on the atom species and the gas pressure. We report on investigations of damping effects in time-of-flight ion-cyclotron resonance mass spectrometry with the Penning trap mass spectrometers ISOLTRAP at ISOLDE/CERN (Geneva, Switzerland) and SHIPTRAP at GSI (Darmstadt, Germany). The work focuses on the interconversion of the magnetron and cyclotron motional modes, in particular the modification of the resonance profiles for quadrupolar excitation due to the damping effect of the residual gas. Extensive experiments have been performed with standard and Ra…

ChemInform Abstract: Vibrational Spectroscopy of a Tetraureidocalix[4]arene Based Molecular Capsule.

2010

Preparation and Photochemistry of Dendrimers with Isolated Stilbene Chromophores

2005

In addition to the model compounds 4a and 4b, the dendrimers 11 and 14 with trans-stilbene chromophores in the core and on the periphery of the dendrons were prepared and their photochemistry was studied in solution and in neat films. Due to the flexibility of the arms, intramolecular and intermolecular CC bonds are formed on irradiation. Thus, the generation of nanoparticles, which represent small oligomers, is much more likely than for the cross-linking of rigid, cross-conjugated stilbenoid dendrimers. The photoreactions in solution were studied by UV and NMR spectroscopy, the transformation of the films was studied by AFM. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 200…