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1986 (243)
1Author    Requires cookie*
 Title    Since  
 Abstract    th eir inception in 1972 the Intern atio n al Sym posia on N uclear Q u ad ru p o le Resonance Spectroscopy have been organised in a truely interdisciplinary sp irit w ith equal representation o f the physical and chem ical aspects o f the field: The present sym posium was no exception to this rule, the subjects ranging from the ap p licatio n of N Q R to the identification o f poly m o rp h ic form s o f p h arm aceu tical com pounds to the observation o f the qu ad ru p o le coupling o f m u o n iu m in crystals. 1985 was the 50th anniversary o f the first o bservation o f a nuclear q u ad ru p o le effect, and the Sym posium opened w ith a m ost interesting survey o f the first fifty years by Professor P. Brix. T he follow ing p ap ers illustrate the w ide variety o f fields in w hich m easurem ents o f nuclear q u a d ru p o le coupling constants yield im p o rtan t inform ation: the structure o f m etals and, especially interesting, o f m etallic surfaces; the electronic structure o f m olecules and com plexes; the d etection o f second-order phase transitions and o f the fo rm atio n o f inco m m en su rate phases; the study of internal m otions in crystalline solids; etc. Even to d ay the n u clear q u ad ru p o le m om ents are seldom know n w ith m uch precision since usually the field grad ien t in a sim ple system m ust be calculated in o rd er to extract the nuclear m o m en t from the coupling constant. T his has im plied a continuous effort on the p art o f theoreticians to ju d g e precisely the large effects on field gradien ts o f very sm all -from the energy p o in t of view -m odifications in the theoretical w ave-functions. T his theoretical effort is also well represented and includes a survey by a p io n eer in the field: R. M. Sternheim er. T he papers have been grouped u n d er the follow ing headings: 
  Reference    Z. Naturforsch. 41a, 3 (1986) 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0003.pdf 
 Identifier    ZNA-1986-41a-0003 
 Volume    41 
2Author    M. Elbel, R. Q. UadRequires cookie*
 Title    The Quadrupole Moments of the Stable Nuclei of Sulphur and Chlorine  
 Abstract    By means of collinear laser spectroscopy the hyperfine structure o f two transitions in the ionic spectra of sulphur and chlorine has been measured. The hyperfine constants o f the involved levels have been determined. From them and by means of the spin-orbit coupling constants of the involved p-electrons the quadrupole moments of 33S, 35C1 and 37C1 could be determ ined anew. The importance of the new values is seen in the fact that in the case of sulphur they result from measurements at the free ion or, in the case o f chlorine, that they result from an electron other than 3 d. 
  Reference    Z. Naturforsch. 41a, 15—18 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0015.pdf 
 Identifier    ZNA-1986-41a-0015 
 Volume    41 
3Author    V. G. Baryshevskii, S. A. Kuten, V.I R ApRequires cookie*
 Title    Quadrupole Interactions of Muonium in Crystals  
 Abstract    The properties of muonium having an electric quadrupole moment in crystals are briefly reviewed. A detailed analysis of the experimental situation in a-quartz is given, since the a -S i0 2 lattice is a place of localization of not only muonium, but also of hydrogen and deuterium atoms. The tem perature and isotopic dependences of the experimentally determ ined param eters of the quadrupole interaction of hydrogen, deuterium and muonium , as well as the nature of their trapping sites in the a-quartz lattice are discussed. It is shown that the change of the quadrupole interaction strength and symmetry with tem perature is caused by the diffusion o f muonium. It is mentioned that a significant role in explaining the isotopic dependence is played by the zero-point vibrations of the hydrogen-like atom localized 
  Reference    Z. Naturforsch. 41a, 19 (1986); received August 5 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0019.pdf 
 Identifier    ZNA-1986-41a-0019 
 Volume    41 
4Author    R. M. SternheimerRequires cookie*
 Title    Shielding and Antishielding of Nuclear Quadrupole Moments  
 Abstract    The development of the theory of shielding and antishielding o f nuclear quadrupole moments is reported. The various contributions to the Sternheimer shielding and antishielding factors are discussed. Also the history of the different calculational techniques is outlined. 
  Reference    Z. Naturforsch. 41a, 24 (1986); received October 15 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0024.pdf 
 Identifier    ZNA-1986-41a-0024 
 Volume    41 
5Author    K. D. Sen, P. C. Schm, A. Larich, W. EissRequires cookie*
 Title    Sternheimer Antishielding Functions ß (r) and y (r) for Rare Earth Atoms  
 Abstract    The Sternheimer shielding-antishielding functions ß(r) and y(r) are reported for all the four­ teen lanthanide atoms at the uncoupled Hartree-Fock level o f theory. Each atom is considered in two valence state configurations, 4f"5d° and 4f"_1 5 d 1, and the nonrelativistic HF wave functions have been used. The 5 d 1 configuration leads to a smaller net antishielding than the 4 f" configuration by ~ 6-12% in the series. The electron-electron self consistency effects are found to be less than 5% in the series. The im portance o f the calculated antishielding functions in the antishielding theory of electric field gradients in noncubic metals is discussed. 
  Reference    Z. Naturforsch. 41a, 37 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0037.pdf 
 Identifier    ZNA-1986-41a-0037 
 Volume    41 
6Author    T. P. Das, P. C. SchmRequires cookie*
 Title    Current Status of Theory of Nuclear Quadrupole Interaction in Metallic Systems  
 Abstract    This paper deals with the current status of understanding of the factors that determine the origin of nuclear quadrupole interactions in metallic systems. The major emphasis is on pure metals in which there is currently better understanding o f the origin of the electric field gradient (EFG) at the nuclear sites. The procedures for the determ ination of the electron densities that lead to the electronic contributions to the E F G 's is discussed as well as the quantitative procedures for incorporation o f antishielding effects. The nature of agreement between theory and experiment is examined by considering the hexagonal close packed metals beryllium, magnesium, zinc and cadmium. The sensitiveness o f the calculated EFG to the procedure used for obtaining electron densities is discussed in beryllium using orthogonalized plane wave and augmented plane wave procedures. The nature o f agreem ent between theory and experiment currently attainable for semi-metals and sem iconductors is discussed. The bearing of some o f the results in these latter systems by procedures dealing with clusters o f atoms to simulate the infinite solid on the future o f such procedures for im perfect systems and surfaces is commented upon. A brief discussion is presented about the various possible contributors to the tem perature dependence o f E F G 's in pure metals and comparison is m ade between theory and experiment for zinc and cadmium. The factors that can contribute to the E F G 's in imperfect metallic systems, including alloys, at both host and im purity nuclei are discussed, and some of these factors are illustrated by considering two examples of these systems, E F G 's at host Al and Cu nuclei due to mu mesons introduced in the metal and at im purity nuclei in alloys involving cadmium metal host. The concluding section discusses directions in which further efforts are needed to improve our theoretical understanding o f both pure metals and im perfect metallic systems. 
  Reference    Z. Naturforsch. 41a, 47—7 (1986); received N ovem ber 30 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0047.pdf 
 Identifier    ZNA-1986-41a-0047 
 Volume    41 
7Author    H. HaasRequires cookie*
 Title    Quadrupole Interaction in Metals: Nuclear Methods* A) Methods  
 Abstract    Nuclear techniques offer the unique possibility to investigate the hyperfine interaction at isolated im purities in matter. Electric field gradients at impurities in metals have now been determined in numerous systems. An overview o f the various techniques -perturbed angular correlation/distribution. M össbauer spectroscopy, nuclear orientation -is presented. For sp-impurities in sim ple metals the results show a very clear pattern that can be understood in terms o f the local density o f states. Several recent applications o f nuclear methods to more complicated systems like alloys, point defects, diffusion, and surfaces are discussed. 
  Reference    Z. Naturforsch. 41a, 78—9 (1986); received October 3 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0078.pdf 
 Identifier    ZNA-1986-41a-0078 
 Volume    41 
8Author    K. Królas, W. Boise, L. ZiegelerRequires cookie*
 Title    Electric Field Gradient at "Ru in Dilute Silver Alloys  
 Abstract    The quadrupolar coupling between " R u probe nuclei and the electric field gradient caused by the charge perturbation around fifth-row impurities (Cd, In, Sn and Sb) in silver has been inves­ tigated employing the perturbed angular correlation technique. A considerable fraction o f probe nuclei is exposed to a unique electric field gradient which is attributed to the nearest neighbour probe-impurity configuration resulting from an attractive interaction. The quadrupole coupling constant increases with impurity valency. A comparison o f the present results with those obtained with 100Rh nuclear probe indicates that a large probe-dependent contribution to the electric field gradient occurs, which is not related to the lattice strain induced by both probe and impurity atoms. 
  Reference    Z. Naturforsch. 41a, 91 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0091.pdf 
 Identifier    ZNA-1986-41a-0091 
 Volume    41 
9Author    K.-H Ebeling, R. Eder, E. Hagn, E. Zech, M. DeicherRequires cookie*
 Title    Measurements of Quadrupole Interactions by Nuclear Orientation and Quadrupole-Interaction-Resolved NMR on Oriented Nuclei  
 Abstract    The techniques o f quadrupole-interaction nuclear-orientation and quadrupole-interaction-resolved N M R on oriented nuclei were applied to radioactive m In (TU2 = 2.8 d), 198Au (7'| / 2 = 2 .7 d) and 199Au (TW2 = 3.1 d), mass-separator-implanted into single crystals o f hep Co and hep Gd. For n iInGd the quadrupole interaction was observed via the broadening o f the resonance and the dependence o f the effective quadrupole interaction on the angle 0 between the c-axis o f the single crystal and the direction o f magnetization. For 198AuGd the large electric field gradient known from the literature could not be confirmed. For I98AuCo and '"A uC o the quadrupole substructure has been resolved, and the electric field gradient o f Au in hep Co was determined to be —0.84(4) x 10' 7 V /cm 2. The magnetic hyperfine fields o f Au in hep and fee Co differ by about 20%. These experiments have shown that hep Co m ay be a good host matrix for the determ ination o f the quadrupole interaction o f heavy radioactive nuclei with resonance precision. 
  Reference    Z. Naturforsch. 41a, 95—9 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0095.pdf 
 Identifier    ZNA-1986-41a-0095 
 Volume    41 
10Author    M. Forker, L. Freise, D. SimonRequires cookie*
 Title    Impurity Quadrupole Interaction in Light Rare Earth Metals: 111 Cd in La, Pr and Nd  
 Abstract    The nuclear quadrupole interaction o f dilute m Cd im purities has been investigated in the light rare earth (RE) metals La, Pr and N d by time differential perturbed angular correlation measurements. The quadrupole frequency vQ has been determined in Pr as a function o f temperature and pressure, in Nd as a function o f temperature, and in La at 19 K. The pressure dependence o f vQ o f m Cd in Pr ((d In v p /d -P ^ K .= + 2 .7 (2.3) • 10-3 Kbar-1) is a factor of 3 -4 weaker than in the heavy RE metals G a to Er. At the sam e time the temperature dependence o f Vq in the light RE is up to a factor o f 3 stronger than in the heavy RE. Between 300 K and 900 K. the quadrupole frequency is a linear function o f temperature with the same slope (d In Vq/d7^)290 k = — 8.4(2) • 10-4 K -1 both in Pr and Nd. Between 25 K and 300 K the decrease is stronger than linear, and more pronounced in Pr than in Nd. The temperature coefficient (d In vp/d 7)29o k is found to decrease linearly with the RE atom ic number across both the series o f the fight and the heavy RE metals. 
  Reference    Z. Naturforsch. 41a, 99 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0099.pdf 
 Identifier    ZNA-1986-41a-0099 
 Volume    41 
11Author    M. Frank, F. G. Ubitz, W. Ittner, W. Kreische, A. Labahn, B. Röseler, G. WeeskeRequires cookie*
 Title    Electric Quadrupole Interaction of n iCd in Semiconductors  
 Abstract    The tim e differential perturbed angular correlation technique was applied to study the electric quadrupole interaction in various semiconductors. The quadrupole coupling o f 11'Cd in the InX and In2X 3 com pounds (X = S, Se, Te) are reported. In the orthorhom bic InS we observed one quadrupole frequency which increases lineary with temperature. The behaviour is the same in InTe. In InSe, however, the electric field gradient (EFG) scales with a T 3/2 power law, well known from former investigations in metals and sem i­ metals. The strength o f the interaction decreases from InS to InTe. The In2X 3 semiconductors show several modifications. In2S3 exists in three phases and has been investigated in the temperature range 25 K ^ 1200~K. In /?-In2S3 (stable up to 693 K) two interaction frequencies have been observed. The high temperature m odification y-In2S3 shows one EFG. In cubic x-In2S3 no EFG could be measured. In2Se3 exists in four m odifica­ tions. The different phases and transition temperatures are not definite yet. In the /?-phase (stable between 473 K and 823 K) we observed two energetically equal structures with different inter­ action frequencies. Such a case has not yet been reported. In2T e3 has been investigated in the /?-phase only. The observed interaction is temperature independent. W hile in metals and sem i­ metals most data can be well described by a T ^-dependence, semiconductors show different results. 
  Reference    Z. Naturforsch. 41a, 104 (1986); received July 23 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0104.pdf 
 Identifier    ZNA-1986-41a-0104 
 Volume    41 
12Author    P. Freiländer, P. Heitjans, H. Ackermann, B. Bader, G. Kiese, A. Schirmer, H.-J StockmannRequires cookie*
 Title    ß-NMR Study of the Electric Field Gradient in the Metallic Intercalation Compound LiC6  
 Abstract    In the layered com pound L iC 6 polarized /?-active 8Li probe nuclei were produced by capture o f polarized thermal neutrons. Nuclear m agnetic resonance spectra o f 8Li were recorded via the /5-radiation asymmetry. The 8 Li quadrupole coupling constant e2qQ/h, measured in the temperature range 7 = 5 . . . 500 K decreases with increasing 7 from 45.2(8) to 22.8(4) kHz. Anom alies in the overall temperature dependence are discussed in terms o f phase transitions proposed for LiC6. 
  Reference    Z. Naturforsch. 41a, 109 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0109.pdf 
 Identifier    ZNA-1986-41a-0109 
 Volume    41 
13Author    D. Fick, B. Horn, E. Koch, U. MemmertRequires cookie*
 Title    Nuclear Quadrupole Interaction of Alkali-Metal Atoms Adsorbed on Metal Surfaces * *  
 Abstract    A new technique is discussed for probing microscopic details o f surface charge distributions using beams o f therm al-velocity nuclear-spin-polarized atoms. The technique has m ade possible one o f the first spin-relaxation and the first nuclear-spin-resonance experiments on single-crystal metal surfaces. 
  Reference    Z. Naturforsch. 41a, 113 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0113.pdf 
 Identifier    ZNA-1986-41a-0113 
 Volume    41 
14Author    P. Maxim, R. Brinkmann1, C. A. Paulick, M. Elwenspoek2, M. V. Hartrott3, M. Kiehl, D. QuitmannRequires cookie*
 Title    Nuclear Quadrupolar Relaxation m Liquid Alloys and Nearest Neighbour Dynamics  
 Abstract    A theory o f the quadrupolar relaxation rate, R q , for ideal liquid binary m etallic mixtures is presented. The theory predicts cancellation after a few tenths o f a picosecond o f the two and three particle correlation terms in the fluctuation o f the electric field gradient (EFG) for pure metals, and prevailing o f the three particle term for binary mixtures. This is due to the high symmetry in the arrangement o f the atoms around a probe nucleus. The prevailing o f the three particle term in binary systems leads to a longer correlation tim e (a few picoseconds) o f the fluctuating EFG and explains the experimentally observed higher values o f Rq and their quadratic concentration dependence. The validity o f the theory has been confirmed by experi­ mental data. Deviations for som e real systems are discussed. 
  Reference    Z. Naturforsch. 41a, 118—121 (1986); received July 22 1985 
  Published    1986 
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 Identifier    ZNA-1986-41a-0118 
 Volume    41 
15Author    R. KindRequires cookie*
 Title    Exploring Crystal Symmetry for the Determination of EFG-Tensors from NMR-NQR Rotation Patterns  
 Abstract    In contrast to the properties of the symmetry of the nucleus under consideration the information contained in the crystal symmetry is rarely used for the determination o f EFG-tensors from NMR-NQR rotation patterns. This information is, however, extremely useful since already the presence of a single symmetry different from 1 provides all necessary information in a single rotation pattern. This is the case for all Bravais lattices except the triclinic one. It is shown how the crystal symmetry can be explored even in the case of an arbitrary direction of the rotation axis with respect to the crystal axes. 
  Reference    Z. Naturforsch. 41a, 122 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0122.pdf 
 Identifier    ZNA-1986-41a-0122 
 Volume    41 
16Author    MariaL S Garcia, EdwinA C LuckenRequires cookie*
 Title    (CH3)3CCOOSbCl4: Structure Determination by Zeeman Perturbed NQR  
 Abstract    A single crystal of tetrachloro(0,0-pivaloylato)antimony(V) has been studied at 77 K, by Zeem an perturbed 35 Cl NQR , using a FT-NQR pulsed spectrometer. The four lines at zero-field, V| = 27.6468, V 2 = 27.3070, v3 = 25.7341 and V 4 = 25.3438 MHz yield eight EFG tensors in the magnetic field, related by a twofold symmetry element in the crystal. The corresponding asymmetry parameters are //, = 0.134, r\2 = 0.13, rj3 = 0.07, and rjA = 0.09. The molecular structure deduced from the relative orientations of the principal Z-axes o f the EFG tensors confirms that the higher quadrupole coupling constants are associated with the chlorine atoms in equatorial positions, relative to the plane of the organic ligand, as predicted from NQR powder studies. It is concluded that the crystal structure is monoclinic with two (class m or 2) or four (class 2/m) molecules per unit cell. The molecular packing is such that the planes formed by equatorial or axial chlorine atoms are approximately at right angles to their symmetry related images. 
  Reference    Z. Naturforsch. 41a, 129 (1986); received August 10 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0129.pdf 
 Identifier    ZNA-1986-41a-0129 
 Volume    41 
17Author    Surendra Sharma, Helmut Paulus, Norbert Weiden, Alarich WeissRequires cookie*
 Title    Crystal Structure and Single Crystal35 Cl NQR of 1,2-Dichloro-3-Nitrobenzene, Cl(1)Cl(2)(NO2)(3)C6H3  
 Abstract    1,2-Dichloro-3-nitrobenzene, Cl(1)Cl(2)(NO2)(3)C6H3, was investigated by X-ray diffraction and single crystal 35C1 NQR Zeeman spectroscopy. The crystal structure was determined, Rw = 0.033. The com pound crystallizes with the space group C 2 h" P 2 \/c, Z = A\a = 381.0(1) pm, b = 1376.5(3) pm, c = 1430.2(3) pm, ß = 97.764(5)°. From the 35C1 N Q R Zeeman spectra it was found at 294 K; e20.zQh~' (35 ClC>) = 71.892(6) MHz, v (35 C l(!)) = 0.1287(25), < ?2<Z>..0/r> (35Cl<2>) = 75.436(6) MHz, v('35C l(2>) = 0.1525(25). The angles (<p0>, tf>i2>) and C<3>-N<3)) are slightly opened in com parison to the corresponding X-ray bond angles. The temperature dependence o f v (35 Cl) is reported. 
  Reference    Z. Naturforsch. 41a, 134 (1986); received August 2 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0134.pdf 
 Identifier    ZNA-1986-41a-0134 
 Volume    41 
18Author    P. J. Bryant, S. HacobianRequires cookie*
 Title    Zeeman NQR Powder Line Shapes for Half Integral Spin Nuclei  
 Abstract    A polycrystalline material was simulated by assuming a random distribution o f small crystalites. The effect o f a small applied m agnetic field on the N Q R lineshape was calculated for half integral spin nuclei (/ = 3/2, 5/2, 7/2 and 9 /2) using a theory based on Toyam a's work [11], The line shapes indicate qualitatively the half width ratios o f the upper and lower resonances (e.g. A v1/Av] for 1=5/2) and thus enables one to see generally whether the broadening mechanism is mainly due to m agnetic or electric effects. 
  Reference    Z. Naturforsch. 41a, 141—146 (1986); revised version received October 15 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0141.pdf 
 Identifier    ZNA-1986-41a-0141 
 Volume    41 
19Author    MichaelH. PalmerRequires cookie*
 Title    14N Nuclear Quadrupole Coupling — Correlation of Experimental and Theoretical Values with Structure  
 Abstract    Ab initio calculations, generally of triple zeta + polarisation quality, and sometimes with configuration interaction and iterative natural orbitals, are reported for a number of N —F, N —Cl and N -0 bonded molecules. Evaluation of the electric field gradients (EFG) generally gives a good account of microwave inertial axis data, which can then be extended to the EFG principal axis data. 
  Reference    Z. Naturforsch. 41a, 147 (1986); received July 22 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0147.pdf 
 Identifier    ZNA-1986-41a-0147 
 Volume    41 
20Author    Tae-Kyu HaRequires cookie*
 Title    Electric Quadrupole Moment of the 14 N Nucleus Determined by ab initio Cl Calculation on N H 3  
 Abstract    Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with large basis set (including / functions on N and d functions on H) and the experimental nuclear quadrupole coupling constant (e Q q) for nitrogen in N H 3, an improved value of the quadrupole moment of l4N is proposed as Q ('4N) = 2.08 x 10~ 26 cm 2. The value calculated using a wavefunction near the Hartree-Fock limit enlarged ~ 10% by the Cl treatment. 
  Reference    Z. Naturforsch. 41a, 163 (1986); revised version received September 3 1985 
  Published    1986 
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 TEI-XML for    default:Reihe_A/41/ZNA-1986-41a-0163.pdf 
 Identifier    ZNA-1986-41a-0163 
 Volume    41 
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