Search results for "Atomic physics"
showing 10 items of 5530 documents
Excitation energies and photoabsorption oscillator strengths of the Rydberg series in CF3Cl. A linear response and quantum defect study.
2007
Vertical excitation energies of the CF(3)Cl molecule have been obtained from a response function approach with a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydberg states than have been experimentally reported. Assessing of the reliability of the present calculations is provided through a comparative analysis between the results of the molecule and the Cl atom. This can be used to allow for predictions of the same type of properties in other analogous systems.
High-resolution spectroscopy and analysis of the ν4 band of 80SeF6
2001
Abstract The Fourier-transform spectrum of the ν4 bending region of 80 SeF 6 around 435 cm −1 has been recorded at a temperature of 217 K with a resolution of 2.3×10 −3 cm −1 . This fundamental has been analyzed using the set of programs called highly spherical top data system (HTDS). Altogether 958 transitions were assigned and fitted with an rms of 0.0003 cm −1 . The effective Hamiltonian was developed up to the fourth order. Parameters and simulations are presented. The ν4 band center is located at 435.099 cm −1 .
High Resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) Of O 2 And CO 2
1988
With the help of high spectral quality (linewidth , 6 MHz) injection-locked flashlamp-pumped dye lasers, high resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) has been applied to the study of the Q-branches of 0 2 and CO 2 . The Q-branch linewidths of 02 were obtained from the first nine transitions (J 2 = 1 to 17) recorded at pressures from 0.094 to 1 atm at room temperature. A least squares program was employed to fit calculated spectra to experimental spectra by adjusting different parameters. The collisional broadening coefficients we have obtained are consistent with available Raman data. We have also studied the Q-branch of the fundamental v1 band of CO 2 in the Fermi resonan…
High Resolution Coherent Raman Spectroscopy: Studies of Molecular Structures
1992
One of the main advantages of the non-linear coherent Raman techniques is the high resolution that can be achieved in rovibrational spectroscopy. Typically an instrumental function of the order of several thousandths of a wavenumber is routinely achieved in SRS or CARS experiments. Since the first recording of the stimulated Raman spectrum of 12CH4 in 1978 [1], numerous studies of molecules have been performed [2–8]. We have built a stimulated Raman experiment in Dijon in which particular attention has been paid to the frequency measurement of the Raman lines [9]. We will describe the application of our experiment to a wide variety of molecules over the last few years: linear molecules, sph…
MQDO theoretical study of the C1Π–X1Σ+ band system of HCl
2008
Abstract Oscillator strengths for P, Q and R rotational lines belonging to the (0, v ″ = 0, 1) and (1, v ″ = 0, 1) bands for the C 1 Π–X 1 Σ + system of HCl have been theoretically studied. The calculations have been performed by following the molecular quantum defect orbital methodology, which has earlier proved to yield accurate intensities for transitions involving Rydberg states in a variety of molecular species. The results appear to be in good accord with the available experimental values. Predictions of a number of unknown intensities have also been made. We expect that the present data might be of help in the interpretation of future experimental measurements.
Theoretical Study of the Electronic Spectrum of trans-Stilbene
1997
The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and one triplet excited states were studied. The calculated spectrum makes it possible to assign the valence excited singlet states corresponding to the three bands observed in the low-energy region of the one-photon absorption spectrum. The most intense feature of the calculated spectrum corresponds to the 11Ag → 21Bu transition at 4.07 eV. The weakly allowed 11Bu state was found 0.3 eV below 21Bu. Transition to the 31Ag state, computed at 4.95 eV, i…
Paschen β line shape studies in low-temperature plasmas
2003
Line shape calculations and measurements of the Paschen β line of hydrogen (λ=12818 Å) are reported. Measurements were performed at electron densities of the plasma between 1015 cm-3 and 1016 cm-3. A wall-stabilized arc operated at atmospheric pressure in a helium-hydrogen gas mixture was applied as the excitation source. The radiation of the plasma, originating from nearly homogeneous plasma layers, in the end-on direction, was analyzed. A grating spectrometer equipped with a CCD detector was used for the radiation detection. The measured line profiles are compared with results of available experimental and theoretical Stark broadening data e.g. based on simulation techniques, applied also…
Theoretical Analysis of the M12Ag32(SR)404– and X@M12Ag32(SR)304– Nanoclusters (M = Au, Ag; X = H, Mn)
2014
We analyze the electronic structure and optical properties of the recently reported, structurally known M12Ag32(SR)304– clusters (M = Au, Ag) by using density functional theory and time-dependent density functional perturbation theory. Effects of the chemical changes in the metal core, charge of the cluster, and nature of the thiolate ligand on the electronic structure and optical absorption are reported. In addition, doping the metal core with a magnetic transition metal atom (Mn) or hydrogen (protons) is discussed. Although all these clusters can be considered as 18-electron superatoms with a shell configuration 1S2 1P6 1D10, we find that the optical spectrum is sensitive to the charge st…
Effect of Ion Escape Velocity and Conversion Surface Material on H- Production
2011
According to generally accepted models surface production of negative ions depends on ion escape velocity and work function of the surface. We have conducted an experimental study addressing the role of the ion escape velocity on H− production. A converter‐type ion source at Los Alamos Neutron Science Center was employed for the experiment. The ion escape velocity was affected by varying the bias voltage of the converter electrode. It was observed that due to enhanced stripping of H− no direct gain of extracted beam current can be achieved by increasing the converter voltage. The conversion efficiency of H− was observed to vary with converter voltage and follow the existing theories in qual…
TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters
2014
The optical absorption spectra of atomistic model structures for experimentally isolated all-gold Au144(SR)60 and intermetallic Au84Ag60(SR)60 clusters are systematically analyzed from linear-response time-dependent density functional theory (LR-TDDFT) and time-dependent density functional perturbation theory (TD-DFPT) calculations. The computed spectra, utilizing the atomistic model for Au144(SR)60 published by us in 2009, reproduce closely the experimental observations for corresponding isolated compounds, reported previously by Kumara and Dass in 2011. A collective dipole oscillation within the metal cores of the all-gold and intermetallic clusters is formed as response to light in the v…