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1999[X]
81Author    MohammadA. QtaitatRequires cookie*
 Title    Conformational Stability and Structural Determination of Vinyldichlorosilane by ab initio Calculations  
 Abstract    The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH 2 CHSiHCl 2 , have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm" 1 (539 J/mol) and 140 cm" 1 (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, respectively. Additionally, the structural parameters of both rotamers have been calculated. These results are compared with results of related molecules. 
  Reference    Z. Naturforsch. 54a, 503—506 (1999); received July 30 1999 
  Published    1999 
  Keywords    Conformational Stability, ab initio Calculations, Vinyldichlorosilane 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0503.pdf 
 Identifier    ZNA-1999-54a-0503 
 Volume    54 
82Author    P. Paplewski, H. Bürger, H. BeckersRequires cookie*
 Title    High Resolution Infrared Detection of 0=PF in the Gas Phase  
 Abstract    Dedicated to Prof. Dr. Reinhard Schmutzler on the occasion of his 65 th birthday Short-lived phosphenous fluoride, 0=PF, has been made by flash pyrolysis of F 2 POPF 2 in Ar at 1200°C and detected by gas phase IR spectroscopy. The v x band, v 0 = 1297.5372 cm -1 , has been studied with a resolution of 8 x 10 -3 cm -1 , and about 1500 transitions have been assigned. These were fitted using a Watson-type Hamiltonian, cr = 1.5 x 10 -3 cm -1 , to excited state parameters up to quartic centrifugal distortion constants. The v> 2 band was located at 819.58 cm -1 . An extended set of ground state parameters was obtained by combining recently measured microwave transitions with ground state combination differences formed from v x transitions. The experimental results are in perfect agreement with the matrix IR spectra, mw measurements and ab initio calculations but disagree with a recently claimed low resolution detection of OPF in the gas phase. 
  Reference    Z. Naturforsch. 54a, 507—512 (1999); received June 18 1999 
  Published    1999 
  Keywords    High Resolution, Infrared Spectrum, Pyrolysis, Phosphenous Fluoride 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0507.pdf 
 Identifier    ZNA-1999-54a-0507 
 Volume    54 
83Author    Carla Cannas, Giorgio Concas, Anna Musinu, Giorgio Piccaluga, Giorgio SpanoRequires cookie*
 Title    Mössbauer Spectroscopic Study of Fe 2 0 3 Nanoparticles Dispersed over a Silica Matrix  
 Abstract    A series of Fe 2 0 3 -Si02 nanocomposites (9 -33 wt% of Fe 2 0 3) has been prepared by a sol-gel method and submitted to thermal treatments at 300 -900 °C. The samples were characterized by X-ray diffraction and Mössbauer Spectroscopy measurements. Superparamagnetic behavior is exhibited by all the samples, indicating that the size of iron oxide grains is in the nanometer range (4-6 nm). Increase of iron content and temperature treatment give rise to a small particle growth, while the spread of sizes around the average value increases with the iron concentration. The Mössbauer spectra, at all the explored compositions, show a very steep increase of the peak width by treatment temperature at 900 °C, indicating the formation of the ferrimagnetic 7-Fe 2 0 3 phase from the antiferromagnetic amorphous Fe 2 0 3 phase, which dominates in the samples treated at lower temperatures. The samples at 28.5% and 33.2%, treated at 900 °C, also show a component of 7-Fe 2 0 3 in the blocked state at room temperature. Moreover, the growth of the particles favours the formation of other oxide phases (a and £ phase) along with the 7 phase. 
  Reference    Z. Naturforsch. 54a, 513—518 (1999); received June 28 1999 
  Published    1999 
  Keywords    Nanocomposite, Ferric Oxide, Mössbauer Spectroscopy, X-ray Diffraction 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0513.pdf 
 Identifier    ZNA-1999-54a-0513 
 Volume    54 
84Author    Hisashi Honda, Shin'. Ich Ishimaru, Ryuichi IkedaRequires cookie*
 Title    Ionic Dynamics in LiN0 2 Studied by 7 Li and 15 N Solid NMR words: 7 Li and 15 N Solid LiN0 2 NMR; Chemical Shift Anisotropy  
 Abstract    The temperature dependences of 7 Li and 15 N NMR spin-lattice relaxation times and spectra in LiN0 2 were measured in the range 120 K -473 K (m.p.). The 180°-flip motion of N0 2 _ ions along or perpendicular to the molecular C 2 -axis and the self-diffusion of Li + ions (activation energies of 42 -44 and 100 kJ mol -1 , respectively) were observed in this range. From the comparison of the observed activation parameters with those reported for plastic phases of alkali metal nitrites, a new characteristic of the plastic crystal was obtained. 
  Reference    Z. Naturforsch. 54a, 519—523 (1999); received May 29 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0519.pdf 
 Identifier    ZNA-1999-54a-0519 
 Volume    54 
85Author    S. Antolinez, J. L. Alonso, H. Dreizler, E. Hentrop, D. H. SutterRequires cookie*
 Title    Trifluoroacetic Acid; r 0 -Structure, Partial Substitution Structure and Deuterium Nuclear Quadrupole Coupling Studied by Molecular Beam Microwave Fourier Transform Spectroscopy and by ab initio Calculations  
 Abstract    We report the assignment and analysis of all stable monosubstituted isotopomers of trifluoroacetic acid. The 13 C and 18 0 isotopomers were observed in natural abundance. The rotational constants and quartic centrifugal constants are presented. The rotational constants are used to derive a partial substitution structure and a complete ro structure for future comparison with the corresponding values in hydrogen bridged bimolecules containing trifluoroacetic acid as a subunit. The deuterium nuclear quadrupole coupling constants are derived from the hfs-splittings of low-J rotational transitions of the CF 3 COOD isotopomer. The results of ab initio quantum chemical calculations are presented, which were carried out to assist in the assignment of the rotational spectra of the isotopomers and for comparison with the experimental molecular parameters. 
  Reference    Z. Naturforsch. 54a, 524—538 (1999); received August 3 1999 
  Published    1999 
  Keywords    Microwave Spectroscopy, Structure, D-hfs, Vibrational Averaging, ab initio Calculations 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0524.pdf 
 Identifier    ZNA-1999-54a-0524 
 Volume    54 
86Author    Giorgio Concas, Giorgio Spano, Marzia Carrada, Marco Bettinelli, Adolfo SpeghiniRequires cookie*
 Title    Local Structure of Europium Sites in Oxide Glasses by Nuclear Gamma Resonance  
 Abstract    The symmetry and disorder of the Eu 3+ site was investigated in some phosphate and borate glasses by means of 151 Eu Mössbauer spectroscopy. The quadrupole interaction parameter, which is due to the distortion of the Eu site compared to a cubic symmetry, has been measured together with the asymmetry parameter, which points out the absence of a threefold or fourfold axis of symmetry at the rare earth site. The correlation of the isomer shift with the optical basicity of the glass indicates a covalent component with 6s character in the Eu-0 bond. The axial component of the electric field gradient at the Eu site is also correlated with the optical basicity. 
  Reference    Z. Naturforsch. 54a, 539—544 (1999); received August 5 1999 
  Published    1999 
  Keywords    Europium, Oxide Glasses, Phosphates, Borates, 15 'Eu Mössbauer Spectroscopy 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0539.pdf 
 Identifier    ZNA-1999-54a-0539 
 Volume    54 
87Author    Stanisław Urban, Bo Gestblom, Roman DąbrowskiRequires cookie*
 Title    Dielectric Studies of Inter-and Intramolecular Motions in the Nematic and Isotropic Phases of 7CP5BOC  
 Abstract    The dielectric relaxation of 7CP5BOC (2-chloro-4-heptylphenly 4-pentylbicyclo-[2,2,2]octan-l-car-boxylate) in its isotropic and nematic phase has been studied. The substance has a negative dielectric anisotropy. The complex dielectric permittivity was measured in the frequency range 10 kHz -3 GHz with the aid of an impedance analyzer and a time domain spectroscopy (TDS) method. The relaxation time, activation enthalpy and dielectric increments, characterizing the rotation of the molecules about the principal inertia axes, were obtained. It was found that the relaxation process connected with rota-tions about the long axis can be split into two independent motions of molecular moieties around the O // C-O bond in the -C-O-bridging group. 
  Reference    Z. Naturforsch. 54a, 545—548 (1999); received August 8 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0545.pdf 
 Identifier    ZNA-1999-54a-0545 
 Volume    54 
88Author    Woo-Pyo Hong, Young-Dae JungRequires cookie*
 Title    Auto-Bäcklund Transformation and Solitary-wave Solutions to Non- integrable Generalized Fifth-order Nonlinear Evolution Equations  
 Abstract    We show that the application of the truncated Painleve expansion and symbolic computation leads to a new class of analytical solitary-wave solutions to the general fifth-order nonlinear evolution equations which include Lax, Sawada-Kotera (SK), Kaup-Kupershmidt (KK), and Ito equations. Some explicit solitary-wave solutions are presented. 
  Reference    Z. Naturforsch. 54a, 549—553 (1999); received June 1 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0549.pdf 
 Identifier    ZNA-1999-54a-0549 
 Volume    54 
89Author    Qing HuangRequires cookie*
 Title    Localized Vibration-Formation by Driving Raman Active Molecular Vibrations  
 Abstract    This paper presents a new approach to localize molecular vi-brations. By analyzing YX 2 type molecules we show that lo-calized vibrations can be created if we stimulate a set of the molecule's Raman-active normal modes properly by lasers. 
  Reference    Z. Naturforsch. 54a, 554—556 (1999); received June 9 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0554_n.pdf 
 Identifier    ZNA-1999-54a-0554_n 
 Volume    54 
90Author    F. Köksal, Ş. Bahadir, E. Başaran, Y. YerliRequires cookie*
 Title    Temperature Independent Isotropic EPR Spectra of [(CH 3 ) 4 N] 2 MnCl 4 and [(CH 3 ) 4 N] 2 FeCl 4 Single Crystals  
 Abstract    Electron paramagnetic resonance of [(CH3) 4 N] 2 MnCl 4 and [(CH 3) 4 N] 2 FeCl 4 single crystals was studied between 20 and 400 K. The peak-to-peak derivative linewidths of these crystals seem not to change in this temperature interval and approximate-ly 100 mT for [(CH 3) 4 N] 2 MnCl 4 and -20 mT for [(CH 3) 4 N] 2 FeCl 4 . The spectra were found to be isotropic, with g = 2.0039 for [(CH 3) 4 N] 2 MnCl 4 and g = 2.0042 for [(CH 3) 4 N] 2 FeCl 4 . This temperature independence is attributed to isotropic strong ex-change interactions of Mn 2+ and Fe 2+ nuclei, and it seems that hindered rotation of the MnCl 4 " and FeCl 4 " tetrahedra does not occur in this temperature interval. Temperature dependence, [MnCl 4 ] 2 ~, [FeCl 4 ] 2_ . 
  Reference    Z. Naturforsch. 54a, 557—558 (1999); received July 19 1999 
  Published    1999 
  Keywords    EPR, Exchange, Peak-to-peak linewidth 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0557_n.pdf 
 Identifier    ZNA-1999-54a-0557_n 
 Volume    54 
91Author    Siegfried Hess, Bin SuRequires cookie*
 Title    Pressure and Isotropic-Nematic Transition Temperature of Model Liquid Crystals  
 Abstract    The pressure in the gaseous, the isotropic liquid and nematic liquid crystalline states, as well as the isotropic-nematic transition temperature are calculated for a model system composed of non-spherical particles. The potential is a generalization of the Lennard-Jones interaction where the attractive part depends on the relative orientations of the particles and the vector joining their centers of mass. Point of departure is an augmented van der Waals approach. It involves a modified Carnahan-Starling expression associated with the repulsive part of the interaction, and an orientation dependent second virial coefficient, as well as the orientational distribution functions of a pair of particles, linked with the attractive part of the potential. In a high temperature approximation, and for a special choice of model parameters, results are presented and displayed graphically. 
  Reference    Z. Naturforsch. 54a, 559—569 (1999); received June 1 1999 
  Published    1999 
  Keywords    Nematic Liquid Crystal, Interaction Potential, Equation of State 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0559.pdf 
 Identifier    ZNA-1999-54a-0559 
 Volume    54 
92Author    Z. Akdeniz, Z. Çiçek, A. Karaman, G. Pastore, M. P. TosiRequires cookie*
 Title    Ionic Interactions in Alkali -Aluminium Tetrafluoride Clusters  
 Abstract    Complex anion structures ((A1F 4)~, (A1F 5) 2_ and (A1F 6) 3 ~) coexist in liquid mixtures of alu-minium trifluoride and alkali fluorides in composition-dependent relative concentrations and are known to interact with the alkali counterions. We present a comparative study of the static and vibrational structures of MA1F 4 molecules (with M = any alkali), with the aim of developing and testing a refined model of the ionic interactions for applications to the M-Al fluoride mixtures. We find that, whereas an edge-bridged coordination is strongly favoured for Li in LiAlF 4 , edge-bridging and face-bridging of the alkali ion become energetically equivalent as one moves from Na to the heavier alkalis. This result is sensitive to the inclusion of alkali polarizability and may be interpreted as implying (for M = K, Rb or Cs) almost free relative rotations of the M + and (A1F 4)~ partners at temperatures of relevance to experiment. The consistency of such a viewpoint with electron diffraction data on vapours and with Raman spectra on melts is discussed. 
  Reference    Z. Naturforsch. 54a, 570—574 (1999); received August 20 1999 
  Published    1999 
  Keywords    Alkali -Aluminium Tetrafluoride, Charged Clusters, Structure of Associated Liquids 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0570.pdf 
 Identifier    ZNA-1999-54a-0570 
 Volume    54 
93Author    Z. Akdeniz, Z. Çiçek, A. Karaman, G. Pastore, M. P. TosiRequires cookie*
 Title    A Theoretical Study of the Stabilization of the (AlFg) 2 " Complex Anion by Alkali Counterions  
 Abstract    We evaluate the relative stability of various states of coordination for the aluminium ion by fluorines in M"AlF" +3 microclusters, with M = Li, Na or K and n = 2 or 3. The calculations use ionic model interactions which have been adjusted and tested against experimental data and ab initio calculations on the (A1F 4)~ anion and on MA1F 4 clusters. We confirm earlier results showing that the fivefold (A1F 5) 2 ~ anion is stabilized by the counterions and assess the sensitivity of this result to the details of the model as well as the effect of alkali substitution. We evaluate the variation of the breathing mode frequency of the complex anions in these clusters for comparison with Raman scattering data from liquid mixtures ofAlF 3 and MF in the basic range of composition. 
  Reference    Z. Naturforsch. 54a, 575—578 (1999); received September 3 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0575.pdf 
 Identifier    ZNA-1999-54a-0575 
 Volume    54 
94Author    C. B. Azzoni, M. C. Mozzati, A. Paleari, M. Bini, D. Capsoni, G. Chiodelli, V. MassarottiRequires cookie*
 Title    Stoichiometry Effects on the Electrical Conductivity of Lithium-Manganese Spinels  
 Abstract    The electrical conductivity of lithium-manganese spinels is analyzed in samples with different starting Li cationic fraction x. Li-rich spinels, resulting from Li-Mn substitution around the stoi-chiometric value (x= 0.333), show conductivity values higher than that observed in stoichiometric LiMn 2 0 4 . Besides, a conductivity drop, associated with a structural phase transition at about 290 K in LiMn 2 0 4 , progressively disappears by decreasing x, while it is absent in Li-rich samples. Stoi-chiometry effects on the concentration of charge carriers and on the available sites for the hopping transport process are evaluated, as well as the effects due to coexisting insulating phases. The role of the Jahn-Teller effect on the conductivity behaviour of stoichiometric and Li-poor spinels is also considered. 
  Reference    Z. Naturforsch. 54a, 579—584 (1999); received May 15 1999 
  Published    1999 
  Keywords    Electrical Conductivity, Lithium Manganese Oxides, LiMn 2 0 4 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0579.pdf 
 Identifier    ZNA-1999-54a-0579 
 Volume    54 
95Author    P. Kędziora, J. Jadżyn, L. HellemansRequires cookie*
 Title    Nonlinear Dielectric Relaxation in Solutions of 6CHBT in Nonpolar Medium  
 Abstract    The frequency dependence of the nonlinear dielectric increment was studied for benzene solutions of the nematogenic molecule 4-(rra«s-4'-«-hexylcyclohexyl)isothiocyanatobenzene (QH^CyHx-Ph-N = C = S, 6CHBT) at 25°C. The increment was induced by a quasi-static electric field of high strength (10 7 V/m), and its relaxation was detected by an alternating field of low strength (10 2 V/m) in the fre-quency range 1 MHz-3 GHz. The results are discussed in the framework of Coffey's theory. 
  Reference    Z. Naturforsch. 54a, 585—589 (1999); received September 3 1999 
  Published    1999 
  Keywords    Dielectrics, Nonlinear Dielectric Increment, Nonlinear Relaxation 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0585.pdf 
 Identifier    ZNA-1999-54a-0585 
 Volume    54 
96Author    A. Migdał-Mikuli, E. Mikuli, S. Wróbel, Ł. HetmańczykRequires cookie*
 Title    DSC Investigations of the Phase Transitions of [M(NH 3 ) 6 ](C10 4 ) 2 and [M(NH 3 ) 6 ](BF 4 ) 2 , where M = Co and Cd  
 Abstract    Solid polymorphism of four compounds of the type [M(NH 3) 6 ](XY 4) 2 , where M = Co 2+ or Cd 2+ , and XY 4 = C10 4 ~ or BF 4 ~ has been studied at 100 -300 K by DSC. One or two phase transitions of the investigated compounds have been found. For the compounds with M = Co the phase transitions have not yet been described in the literature. For the compounds with M = Cd the phase transition-temperature is in good agreement with the results obtained by NMR and EPR. Generally, for [M(NH 3) 6 ](BF 4) 2 compounds (M = Mg, Fe, Co, or Ni) the phase transition temperature r c , is lower than that for the corresponding [M(NH 3) 6 ](C10 4) 2 , but for compounds with M = Cd it is higher. However, the enthalpy and entropy changes at the T CI phase transitions of [M(NH 3) 6 ](BF 4) 2 are always lower than those for [M(NH 3) 6 ](C10 4) 2 . Moreover, for the compounds of this type a correlation between the transition temperature T C] and the crystal lattice parameter a has been found. Chlorate(VII) and Tetrafluoroborate of Hexaamina-cobalt(II) and Hexaaminacadmium(II). 
  Reference    Z. Naturforsch. 54a, 590—594 (1999); received August 13 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0590.pdf 
 Identifier    ZNA-1999-54a-0590 
 Volume    54 
97Author    E. Mikuli, A. Migdał-Mikuli, S. Wróbel, B. GradRequires cookie*
 Title    DSC Investigations of the Phase Transitions of [M(H 2 0) 6 ](N0 3 ) 2 , where M = Mn, Co, Ni, Cu and Zn  
 Abstract    The phase transitions of [M(H 2 0) 6 ](N0 3) 2 , where M = Mn 2+ , Co 2+ , Ni 2+ , Cu 2+ or Zn 2+ have been studied at 100 -400 K by DSC. Two phase transitions connected with a two-stage melting process have been found for these five compounds. For the compound with M = Co, besides the two melting points a solid-solid phase transition at 272 K has been found. 
  Reference    Z. Naturforsch. 54a, 595—598 (1999); received August 13 1999 
  Published    1999 
  Keywords    Hexaaquametal(II) nitrates, Phase Transitions, Melting Points, DSC Method 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0595.pdf 
 Identifier    ZNA-1999-54a-0595 
 Volume    54 
98Author    Yoshihiro Okamoto, Torn OgawaRequires cookie*
 Title    Structure and Thermodynamic Properties of Molten Rare Earth-Alkali Chloride Mixtures  
 Abstract    The dependence of the enthalpy of mixing on the structure of molten rare earth-alkali chloride mixtures has been investigated by molecular dynamics simulation. The experimental enthalpy of the mixing with its negative and its dependence on the cation size was qualitatively reproduced. It became clear that the enthalpy of mixing depends on the structural features of short and medium range. 
  Reference    Z. Naturforsch. 54a, 599—604 (1999); received August 16 1999 
  Published    1999 
  Keywords    Molten Salt, Molecular Dynamics, Enthalpy of Mixing, Rare Earth-alkali Chloride Mixture 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0599.pdf 
 Identifier    ZNA-1999-54a-0599 
 Volume    54 
99Author    MichaelJ. Castiglione, MauroC C Ribeiro, Mark Wilson, PaulA. MaddenRequires cookie*
 Title      
 Abstract    The structures of melts containing cryolite have proved difficult to confirm, despite decades of study, on account of the high temperatures and corrosiveness of these melts. Raman spectroscopy has so far provided the majority of the insight into the aluminium coordination environments, but some of its interpretations are still debated. In this paper we present the results of MD simulations on various NaF-AlF^ liquid mixtures using published potentials developed for the solid state and published Raman spectra. 
  Reference    Z. Naturforsch. 54a, 605—610 (1999); received August 23 1999 
  Published    1999 
  Keywords    Cryolite, Raman Spectra, MD Simulation, Complex Ions 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0605.pdf 
 Identifier    ZNA-1999-54a-0605 
 Volume    54 
100Author    Gerhard RaabeRequires cookie*
 Title    Estimation of Lattice Energies of Organic Molecular Crystals by Combination of Experimentally Determined and Quantum- Chemically Calculated Quantities: A New Value for the Lattice Energy of a-Glycine  
 Abstract    A new value for the lattice energy of a-glycine was determined by combination of the experimen-tally measured heat of sublimation taken from literature and the quantum-chemically calculated energy difference ftot.gp ~ F iai<CTy , where £ tot gp is the total energy of the most stable form of the compound in the gas phase (carboxylic acid) and E tot cry the total energy of the molecule as it occurs in its crystalline form (betaine). At the highest levels of ab initio theory employed in this study this energy difference is -<28±2) kcal/mol, indicating that older work overestimated this difference significantly. The reason for the overestimation of this energy difference was determined by means of additional ab initio calculations. The lattice energy of -{67±2)kcal/mol obtained using the new value for E tat)gp -£ t ot,cry is significantly more positive than an older value of -103 kcal/mol frequently cited in the literature. 
  Reference    Z. Naturforsch. 54a, 611—616 (1999); received August 25 1999 
  Published    1999 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0611.pdf 
 Identifier    ZNA-1999-54a-0611 
 Volume    54 
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