A quasi-classical trajectory study of the Cl + H<Subscript>2</Subscript> (D<Subscript>2</Subscript>) reaction on a new BW3 potential energy surface

Molecular reaction dynamics of Cl + H₂ (D₂) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (²P_3/2) + n-H₂ and Cl(²P_3/2) + n-D₂ reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results.     

Single-oscillator model and determination of optical constants of spray pyrolyzed amorphous SnO<Subscript>2</Subscript> thin films

It has recently been shown that growth of a multilayer structure with one or more delta-layers at high temperature leads to spreading and asymmetrization of the dopant distribution [see, for example, E.F.J. Schubert, Vac. Sci. Technol. A. 8, 2980 (1990), A.M. Nazmul, S. Sugahara, M. Tanaka, J. Crystal Growth 251, 303 (2003); R.C. Newman, M.J. Ashwin, M.R. Fahy, L. Hart, S.N. Holmes, C. Roberts, X. Zhang, Phys. Rev. B 54, 8769 (1996); E.F. Schubert, J.M. Kuo, R.F. Kopf, H.S. Luftman, L.C. Hopkins, N.J. Sauer, J. Appl. Phys. 67, 1969 (1990); P.M. Zagwijn, J.F. van der Veen, E. Vlieg, A.H. Reader, D.J. Gravesteijn, J. Appl. Phys. 78, 4933 (1995); W.S. Hobson, S.J. Pearton, E.F. Schubert, G. Cabaniss, Appl. Phys. Lett. 55, 1546 (1989); Delta Doping of Semiconductors, edited by E.F. Schubert (Cambridge University Press, Cambridge, 1996); Yu.N. Drozdov, N.B. Baidus', B.N. Zvonkov, M.N. Drozdov, O.I. Khrykin, V.I. Shashkin, Semiconductors 37, 194 (2003); E. Skuras, A.R. Long, B. Vogele, M.C. Holland, C.R. Stanley, E.A. Johnson, M. van der Burgt, H. Yaguchi, J. Singleton, Phys. Rev. B 59, 10712 (1999); G. Li, C. Jagadish, Solid-State Electronics 41, 1207 (1997)]. In this work analytical and numerical analysis of dopant dynamics in a delta-doped area of a multilayer structure has been accomplished using Fick's second law. Some reasons for asymmetrization of a delta-dopant distribution are illustrated. The spreading of a delta-layer has been estimated using example materials of a multilayer structure, a delta-layer and an overlayer.     

Comparison of sample preparation methods for stable isotope analysis of dissolved sulphate in forested watersheds

Pretreatment methods for measuring stable sulphur (δ³⁴S) and oxygen (δ¹⁸O) isotope ratios of dissolved sulphate from watersheds have evolved throughout the last few decades. The current study evaluated if there are differences in the measured stable S and O isotope values of dissolved sulphate from forested watersheds when pretreated using three different methods: Method 1 (M1): adsorb sulphate on anion exchange resins and send directly to isotope facility; Method 2 (M2): adsorb sulphate on anion exchange resins, extract sulphate from anion exchange resins, and send the produced BaSO₄ to the isotope facility; and Method 3 (M3): directly precipitate BaSO₄ without anion exchange resins with the precipitates being sent to the isotope facility. We found an excellent agreement of the δ³⁴S_sulphate values among all the three methods. However, some differences were observed in the δ¹⁸O_sulphate values (M1 versus M2:?1.5 ‰; M1 versus M3:?1.2 ‰) associated with possible O contamination before isotope measurement. Several approaches are recommended to improve the pretreatment procedures for δ¹⁸O_sulphate analysis.     

Pnicogen bonds in complexes with CO and CS: differentiating properties

ABSTRACT

Ab initio MP2/aug’-cc-pVTZ calculations have been performed on pnicogen-bonded complexes with CO and CS as electron-pair donors to PH₂X, for X?=?F, NC, OH, CN, CCH, and H. CO:PH₂X and OC:PH₂X complexes are stabilised by traditional pnicogen bonds. CS is an electron-pair donor through its in-plane π system to four PH₂X molecules. It forms C···^?P phosphorus-shared bonds with some ion-pair character with PH₂F, PH₂(OH-Z), and PH₂(OH-E), and traditional pnicogen bonds with all PH₂X except PH₂F. C-O and C-S stretching frequencies are blue-shifted for C···P pnicogen bonds, and red-shifted for O···P and S···P bonds. EOM-CCSD spin-spin coupling constants ^1pJ(P-C) for OC:PH₂X and ^1pJ(P-O) for CO:PH₂X are characteristic of complexes stabilised by traditional pnicogen bonds. Coupling constants ^1pJ(P-C) as a function of the P-C distance for SC:PH₂X illustrate the evolution of the C···P pnicogen bond. They increase as the P-C distance decreases in complexes with traditional bonds, reach a maximum for SC:PH₂OH transition structures as the P-C distance further decreases and the bonds gain phosphorus-shared character, and then change sign and continue to decrease as the P-C distance further decreases and the phosphorus-shared pnicogen bonds gain ion-pair character. They approach the values of ¹J(P-C) for the cation (H₂PCS)⁺.     

Regium bonds formed by MX (M═Cu,Ag, Au; X═F,Cl, Br) with phosphine-oxide/phosphinous acid: comparisons between oxygen-shared and phosphine-shared complexes

ABSTRACT

Regium bonds interaction between phosphine oxide (H₃PO), the trans phosphinuous acid (T-PH₂OH), the cis phosphinuous acid (C-PH₂OH) and MX (M═Cu, Ag, Au; X═F, Cl, Br) complexes were investigated by means of ab initio MP2/aug-cc-pVTZ method. For phosphinuous acid and MX complexes, two types of regium bonded interaction (trans and cis complexes) are observed and the two types of structures are very easily transformed from one type to another due to a low energy barrier. The molecular interaction energies are in the order of Au?>?Cu?>?Ag, F?>?Cl?>?Br and increase with the decrease of intermolecular distance R_int. Two resonance-type structures of P:M-X (ωI) ? P–M:X (ωII), O:M-X (ωI) ? O–M:X (ωII) are recognised by the natural resonance theory (NRT) and the natural bond orbitals (NBOs) analysis. The competition between ωI ? ωII resonance structures mainly arises from hyperconjugation interactions, in all phosphor-shared complexes, P–M:X resonance accounts for a larger proportion which leads to the covalent characters. All of complexes have been described in terms of their electron density properties.     

Physics potential and experimental challenges of the LHC luminosity upgrade

We discuss the physics potential and the experimental challenges of an upgraded LHC running at an instantaneous luminosity of 10³⁵ cm^-2s^-1. The detector R&D needed to operate ATLAS and CMS in a very high radiation environment and the expected detector performance are discussed. A few examples of the increased physics potential are given, ranging from precise measurements within the Standard Model (in particular in the Higgs sector) to the discovery reach for several New Physics processes. Received: 25 November 2003, Revised: 21 October 2004, Published online: 18 January 2005 Conveners: F. Gianotti, M.L. Mangano, T. Virdee Contributors: S. Abdullin, G. Azuelos, A. Ball, D. Barberis, A. Belyaev, P. Bloch, M. Bosman, L. Casagrande, D. Cavalli, P. Chumney, S. Cittolin, S.Dasu, A. De Roeck, N. Ellis, P. Farthouat, D. Fournier, J.-B. Hansen, I. Hinchliffe, M. Hohlfeld, M. Huhtinen, K. Jakobs, C. Joram, F. Mazzucato, G.Mikenberg, A. Miagkov, M. Moretti, S. Moretti, T. Niinikoski, A. Nikitenko, A. Nisati, F. Paige, S. Palestini, C.G. Papadopoulos, F. Piccinini, R. Pittau, G. Polesello, E. Richter-Was, P. Sharp, S.R. Slabospitsky, W.H. Smith, S. Stapnes, G. Tonelli, E. Tsesmelis, Z. Usubov, L. Vacavant, J. van der Bij, A. Watson, M. Wielers A. Nikitenko: On leave of absence from ITEP, Moscow, Russia. F. Piccinini: On leave of absence from INFN, Sezione di Pavia, Italy.     

Kinesio Taping Application in Dysphonic Singers

IntroductionKinesio Taping (KT) application in speech therapy has been studied in a few works about dysphonia, facial nerve palsy, sialorrhea, atypical deglutition, postsurgical recovery after thyroidectomy and laryngectomy. The aim of this study was the evaluation of the possible role of KT in supporting speech therapy in singers complaining of dysphonia using singing voice handicap index (SVHI), fundamental frequency (F0), shimmer, jitter and harmonic to noise ratio (mean H/N).Materials and methodsWe enrolled consecutive singers and singing students complaining of dysphonia and voice problems. Control group (DG1) was composed of 15 individuals who underwent traditional speech therapy only, while Case group (DG2), also composed of 15 subjects, underwent traditional speech therapy associated with KT application. A computerized voice analysis was conducted using PRAAT software observing F0, jitter, shimmer and mean H/N before (t1), at mid (t2) and after (t3) the treatment. Moreover, each patient filled in the SVHI before (t1) and after (t3) the complete speech therapy treatment.ResultsThe mean F0 and H/N measured before, during and after the logopedic treatment, showed a notable increase over time (P value <0.001) both for DG1 and DG2. However, no significant difference was found comparing the two groups. Jitter and Shimmer after treatment were clearly seen to be lower than before in both groups (P value <0.001), and followed a significantly different trend over time (P value <0.001). Moreover, unlike F0 and mean H/N, these parameters underwent a significantly greater decrease in DG2 compared to DG1. Lastly, SVHI improved at t₃ and although these reductions were clear in both groups, it was greater in DG2 than in DG1.Discussion and ConclusionsOur findings are encouraging and suggest the possibility of using KT in case of vocal pathologies in singers. It is imperative to underline that the tape does not replace speech therapy, but could possibly enhance the effects of the treatment.     

Design and synthesis of novel (Z)-5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-3-((1-substituted phenyl-1H-1,2,3-triazol-4-yl)methyl)thiazolidine-2,4-diones: a potential cytotoxic scaffolds and their molecular modeling studies

In an effort to discover potential cytotoxic agents, a series of novel (Z)-5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-3-((1-substituted phenyl-1H-1,2,3-triazol-4-yl)methyl)thiazolidine-2,4-dione derivatives (8a–n) were designed and synthesized in various steps with acceptable reaction procedures with quantitative yields and characterized by ¹H NMR, ¹³C NMR, IR, HRMS and ESI–MS spectra. These newly synthesized novel derivatives were screened for their in vitro cell viability/cytotoxic studies against human breast cancer cell line (MCF-7) with various concentrations of 0.625 µM, 1.25 µM, 2.5 µM, 5 µM and 10 µM, respectively. The biological interpretation assay outcome was demonstrated in terms of cell viability percentage reduction and IC₅₀ values against standard reference drug cisplatin. Based on these results, most of the derivatives exhibited promising cytotoxic activity. Among them, particularly compounds 8j (R₁?=?OMe and R₃?=?NO₂) and 8e (R₃?=?CF₃) demonstrate remarkable cytotoxic activity with IC₅₀ values 0.426 µM?±?0.455 and 0.608 µM?±?0.408, which are even better than the standard drug cisplatin 0.636 µM?±?0.458 and compounds 8m (R₂?=?OMe and R₃?=?OMe) and 8c (R₃?=?OMe) exhibited closely equivalent IC₅₀ values to the standard drug with IC₅₀ values 0.95 µM?±?0.32 and 0.976 µM?±?0.313 and rest of the compounds exhibits moderate cytotoxic activity. Moreover, molecular modeling studies and ADME calculations of the novel synthesized derivatives are in adequate consent with the pharmacological screening results.

     

Transport of intense beams of highly charged ions

The new generation of ion sources delivers beams with intensities of several mA. This requires a careful design of the analysing system and the low-energy beam transport (LEBT) from the source to the subsequent systems. At INFN-LNS, high intensity proton sources (TRIPS [L. Celona, G. Ciavola, S. Gammino et al., Rev. Sci. Instrum. 75(5) 1423 (2004)], PM-TRIPS [G. Ciavola, L. Celona, S. Gammino et al., Rev. Sci. Instrum. 75(5) 1453 (2004)]) as well as ECR ion sources for the production of highly charged high-intensity heavy ion beams are developed (SERSE [S. Gammino, G. Ciavola, L. Celona et al., Rev. Sci. Instrum. 72(11) 4090 (2001), and references therein], GyroSERSE [S. Gammino et al., Rev. Sci. Instrum. 75(5) 1637 (2004)], MS-ECRIS [G. Ciavola et al., (2005), 11th Int. Conf. on Ion Sources, Caen, (in press)]).

In this paper, we present ion-optical design studies of various LEBT systems for ion-sources devoted to the production of intense beams. Calculations were performed using the computer codes GIOS [H. Wollnik, J. Brezina and M. Berz, NIM A 258 (1987)], GICO [M. Berz, H.C. Hoffmann, and H. Wollnik, NIM A 258 (1987)], and TRANSPORT [K.L. Brown, F. Rothacker and D.C. Carey, SLAC-R-95-462, Fermilab-Pub-95/069, UC-414 (1995)]. Simulations take into account the expected phase space growth of the beam emittance due to space-charge effects and image aberrations introduced by the magnetic elements.     

Semiempirical molecular orbital calculations of anisotropic 1H, 13C and 19F hyperfine coupling constants in hydrocarbon and fluorocarbon radicals

The anisotropic hyperfine coupling constants (AHCC) from the electron spin resonance (E.S.R.) spectra of a variety of atoms in organic radicals have been calculated by means of semiempirical molecular orbital wavefunctions in the INDO approximation. Hyperfine tensors involving ¹H, ¹³C and ¹⁹F nuclei are obtained for the ?H, ?H₃, CH₃?H₂, (CH₃)₃? hydrocarbon radicals, malonic acid radical, ?H₂F, ?F₂H, ?F₃ and CF₃?H₂ radicals. The calculated values are compared with available experimental, non-empirical and semiempirical values for these radicals. All integrals of the operator entering the electronic contributions have been evaluated over Slater type orbitals. The introduction of deorthogonalized wavefunctions gives generally better calculated results. In particular, the tensor components of the ¹⁹F AHCC are in good agreement with the experimental results without the necessity of readjusting the effective nuclear charges.     

Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R − M(= X)XH(M = C., Si; X = O,S; R = H,F, CI,OH, NH2 and CH3)

Ab initio molecular orbital methods at the CBS-Q level of theory have been used to study the effect of substituent (F, Cl, NH₂, OH and CH₃) on the gas-phase acidities of formic acid, HCOOH, its silicon and sulphur derivatives R-M(= X)XH(M = C., Si; X = 0, S; R = F, Cl, OH, NH₂ and CH₃). For formic acid and its thio and dithio derivatives the acidity changes upon substitution are irregular and depend on both the type of substituent, position and degree of replacement of oxygen atoms by sulphur atoms. For sila carboxylic acids and their thio and dithio derivatives the calculated acidities regularly increase in the order: R-SiOOH < R-Si(=S)OH ? R-Si(=O)SH < R-SiSSH(R = H, F, Cl, OH, NH₂ and CH₃). The chloro derivatives are the strongest among the acids studied. The highest gas phase acidity (1277.6 kJmol^?1) has been calculated for ClC(=S)OH.     

On the maximum in the differential cross sections of the F + H2 reaction in the region of small scattering angles

By means of quantum mechanical simulation of the reaction F + H₂(v = 0; j = 0, 1, 2) → H + HF(v′, j′) on the Stark-Werner ground state potential energy surface at collision energies of 1.84, 2.74, and 3.42 kcal/mol, we have analyzed interference of the “partial waves” corresponding to different values of the total angular momentum J. As the vibrational quantum number v′ of the HF(v′, j′) product increases, the interference for the HF forward scattering becomes noticeably more constructive. This is probably the reason for the maximum in the angular distributions of the HF(v′= 3) molecules at small scattering angles that was discovered experimentally by D.M. Neumark, A.M. Wodtke, G.N. Robinson, C.C. Hayden, and Y.T. Lee, J. Chem. Phys. 82 (7), 3045 (1985) at the same collision energies. We have also determined the intervals of J values most effective for forward scattering of the HF(v′, j′) molecules.     

White and some colored marbles as alternative radiation shielding materials for applications

ABSTRACT

In this paper, the radiation shielding parameters such as linear attenuation coefficients (LAC, µ), mass attenuation coefficients (MAC, µ/ρ), effective atomic numbers (Z_eff), effective electron densities (N_eff), half value of layers (HVL), mean free paths (MFP) and buildup factors (exposure (EBF) and energy absorption (EABF)) were investigated for cream (M1), pink (M2), white (M3), maroon (M4) and green (M5) marbles. Attenuation coefficients were measured in the energy region 31.18–661.66 keV photon energies. The values of Z_eff and N_eff were then calculated using these coefficients with logarithmic interpolation method, and HVLs and MFPs were calculated using the values of LAC of marble samples at the same photon energies. The experimental results were compared with the theoretical values obtained from WinXCom program, and good agreements were observed between the experimental and theoretical results. HVLs and MFPs of all marble samples were compared with those of some concretes, glasses and commercial radiation shielding glasses (SCHOTT Co.). The studied marbles were better radiation shielding materials than standard shielding concretes due to lower HVL and MFP values lower than the ordinary concrete. Finally, EBFs and EABFs of the marbles were calculated in the energy region 0.015–1?MeV up to penetration depths of 40 mfps by Geometric Progression method (G-P), and the results were discussed in terms of photon energies and chemical compositions of the marbles.     

Papers to Appear in Forthcoming Issues

High Resolution FTIR Study of the ν₄+ 2ν₆Rovibrational Band of CH₃⁷⁹Br between 4870 and 5030 cm⁻¹Najate Ben Sari-Zizi and Claude AlamichelNew N⁺₂Electronic States in the Region of 23–28 eV H. Yoshii, T. Tanaka, Y. Morioka, T. Hayaishi, and R. I. HallLine Positions and Strengths of HDO between 6000 and 7700 cm⁻¹Robert A. TothAntisymmetric Amino-Wagging Band of Hydrazine up to K′ = 13 Levels Iwona Gulaczyk, Marek Kreglewski, and Alain ValentinThe Fundamental Vibrations of NC–CC–CN (Dicyanoacetylene) F. Winther and M. SchönhoffNew Band Systems of the YBr Molecule R. GopalDiode-Laser Measurements of He-Broadening Coefficients in the ν₆Band of¹²CH₃F Ivan M. Grigoriev, Jean-Pierre Bouanich, Ghislain Blanquet, Jacques Walrand, and Muriel LepèreLarge Amplitude Motions in 2,3-Cyclopentenopyridine Adolfo C. Fantoni and Walther CaminatiThe Stimulated Raman Spectrum of Cyanogen Dionisio Bermejo, Rafael Escribano, and Julio SantosTesting Lineshape Models: Measurements for y = 1–0 CO Broadened by He and Ar P. Duggan, P. M. Sinclair, R. Berman, A. D. May, and James R. DrummondHigh Resolution Fourier Transform Far Infrared Spectroscopy of CH₃OD Indranath Mukhopadhyay, Pradeep Kumar Gupta, Giovanni Moruzzi, Brenda P. Winnewisser, and Manfred WinnewisserAb Initio Relativistic CI Calculations of the Spectroscopic Constants and Transition Probabilities for the Low-Lying States of the BiOH/HBiO Isomers Yang Khandogin, Aleksey B. Alekseyev, Heinz-Peter Liebermann, Gerhard Hirsch, and Robert J. BuenkerAb Initio Potential Energy Surface and Internal Torsional–Wagging States of Hydroxylamine Jan Makarewicz, Marek Kreglewski, and Maria Luisa SenentSpectroscopy of NbO: Characterization of the Doublet Manifold O. Launila, B. Schimmelpfennig, H. Fagerli, O. Gropen, A. G. Taklif, and U. WahlgrenRotational Analyses of the Laser Induced Fluorescence Excitation Spectra of Jet-Cooled CF₃O and CF₃S M.-C. Yang, J. M. Williamson, and Terry A. MillerThe Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO Holger S. P. Müller, G. Ole Sørensen, Manfred Birk, and Randall R. FriedlFourfold Clusters of Rovibrational Energies in H₂Po Studied with an ab Initio Potential Energy Function P. C. Gómez, L. F. Pacios, and Per JensenA Systematic Approach for Determining Internal Rotation Potentials of Single-Top Molecules from Observed Transition Spectra W. E. Mellor, A. R. Lee, and T. M. KalotasThe C–D Stretch of Monodeuterated Propargyl Radical (CH₂CCD) Wade C. Eckhoff, Charles E. Miller, Charles F. Billera, Paul S. Engel, and R. F. Curl     

Elastic scattering of low-energy electrons by NO

We report elastic integral, momentum transfer and differential cross sections for electron scattering by N₂O for energies up to 50 eV. These results were obtained at the static-exchange approximation with the Schwinger Multichannel Method with Pseudopotentials [M.H.F. Bettega, L.G. Ferreira and M.A.P. Lima, Phys. Rev. A 47, 1111 (1993)]. In general our results show good agreement with experimental data and with other theoretical results but some discrepancies are found. We have also found a shape resonance around 4 eV in agreement with previous calculations using the R-matrix Method of Sarpal et al. [J. Phys. B 29, 857 (1996)]. On the other hand, the existence of a resonance at about 13 eV, clearly seen by the Schwinger Variational Iterative Method [Michelin et al., J. Phys. B 29, 2115 (1996)], can not be confirmed by our calculations. At this energy, our cross sections show a broad bump with no clear resonant behavior given by the eigenphase sum. Received: 13 November 1997 / Revised: 13 March 1998 / Accepted: 9 April 1998     

The anionic chain process mechanism for reactions of perchlorofluoroethanes with nucleophiles in solution: a theoretical study

Anionic chain process mechanism (including reactions (1)–(4)) suggested by the experimental investigations for the reactions of nucleophile (CH₃O^?) with perchlorofluoroethanes CF₂ClCCl₃ ( 1 ), CF₂ClCCl₂F ( 2 ), and CF₃CCl₃ ( 3 ) in solution is examined by performing calculations using the B3LYP method and the SCIPCM (self‐consistent isodensity polarizable continuum) model for simulating solution effects. The SCIPCM‐B3LYP calculations indicate that anionic species have large solvation energies and solvation energy values for different kinds of anions are quite different, which effects changes in ΔH's for the reactions in solution. Competition between anionic hyperconjugation and solvation leads to negative ΔH values for reactions (2) from 1 and 2 in solution. Reactions (3) and (4) from 1 , 2 , and 3 in solution are predicted to be exothermic or highly exothermic. Since the ΔH values for reactions (1) and (2) from 1 and 2 in solution are negative or small positive values, the reactions of CH₃O^? with 1 and 2 in solution proceed via the anionic chain process. For 3 in solution, reactions (1) and (2) are endothermic while reactions (3) and (4) are exothermic or highly exothermic. The reactions of CH₃O^? with 3 in solution may proceed via the anionic chain process. All these conclusions are in agreement with the experimental indications for reactions of nucleophiles with 1 , 2 , and 3 in solution. Copyright © 2007 John Wiley & Sons, Ltd.     

Book reviews

Holography in Medicine and Biology. Edited by G. von Bally. (Springer-Verlag, 1979.) [Pp. ix + 269.] DM 78; $42.90.

Laser Spectroscopy IV. Edited by H. Walther and K. W. Rothe. (Springer-Verlag, 1979.) [Pp. xiii + 652.] DM 84; $46.20. Scope: Conference Proceedings. Level: Specialist/Postgraduate.

Thermally Stimulated Relaxation in Solids. Edited by P. Braunlich. (Springer-Verlag, 1980.) [Pp. xiii + 331.] DM 98; $c.54·90. Scope: Treatise/text-book. Level: Specialist. Postgraduate/Undergraduate.

The Physics of Selenium and Tellurium. Edited by E. Gerlach and P. Grosse. (Springer-Verlag, 1980.) [Pp. x + 281.] DM 54; $c. 29·70. ISBN 3 540 09692 2. Scope: Conference Proceedings. Level: Specialist/Postgraduate.

The Classical Thermodynamics of Deformable Materials. By A. G. McLellan. (Cambridge University Press, 1980.) [Pp. xvii + 338.]

Stellar Turbulence. Edited by D. F. Gray and J. L. Linsky. (Springer-Verlag, 1980.) [Pp. 308.] Dm 37·60, $22.20.

Atomic and Molecular Methods in Controlled Thermonuclear Fusion. Edited by M. R. C. McDowell and A. M. Ferendici. (Plenum Press, 1980.) [Pp. vii + 493.] $55.00.

Introduction to Nuclear Reactions. By G. R. Satchler. (Macmillan Press, 1980.) [Pp. xii + 316.] £25.00.

Free Electron Generators of Coherent Radiation. Edited by S. F. Jacobs, H. S. Pilloff, Murray Sargent III, M. O. Scully and R. Spitzer. (Addison-Wesley, 1980.) [Pp. xix + 813.] $56.50.

Crystalline Electric Field and Structural Effects in f-Electron Systems. Edited by J. F. Crow, R. P. Guertin and T. W. Mihailisin. (Plenum Press, 1980.) [Pp. xii + 628.] $59.50. Scope: Specialist. Level: Advanced.

Understanding Space and Time. A Third Level Course of The Open University, Milton Keynes. Five Blocks comprising three volumes. [Pp. 136 (Vol. 1), 122 (Vol. 2), 112 (Vol. 3).] £4.95 per volume; with further material to come.

General Relativity and Gravitation. Edited by A. Held. (Plenum Press, 1980.) Volume 1 [Pp. xix + 598.]; Volume 2 [Pp. xviii + 540.] $57.50 each volume.     

Influence of isotopic substitution on spectral and structural parameters of an isolated [F(HF)<Subscript>2</Subscript>]— complex. Substitution of a proton by a kaon and a triton

This paper continues the theoretical study (see V. P. Bulychev and M. V. Buturlimova, J. Mol. Struct. 928, 32 (2009)) of the isotopic effects in the H-bonded anionic complex [F(HF)₂]-. Isotopomers of the complex with significant differences between the masses of the light atoms are considered. The four-dimensional anharmonic vibrational problem are solved by the variational method for the symmetric complex [F(KaF)₂]-, in which both protons are substituted by a positive kaon (positive K-meson), and for the asymmetric complex [FKaFTF]-. Variables related to the changes in the lengths of molecular fragments LF (L = Ka and T) and the distances between the F^- anion and the centers of mass of LF are used as the vibra-tional coordinates. The potential energy surfaces are calculated in the MP2/6-311++G(3df,3pd) approximation taking into account the basis set superposition error. The vibrational energy levels, frequencies, and absolute intensities for spectral transitions are determined. To study the isotope effect on the geometrical parameters of the complex, the values of internuclear separations and the asymmetry parameter of the F^-…L-F bridge averaged over the ground state and several excited vibrational states are calculated, as well as their standard deviations. The calculated results are compared to the data obtained previously for the symmetric complexes [F(HF)₂]^-, [F(DF)₂]^-, and [F(TF)₂]^-.     

Fourier Transform Infrared and Raman Spectra of Metal Halide Complexes of 3,5-Lutedine in Relation to Their Structures

Abstract

Fourier transform infrared (4000-200 cm¹) and Raman (3500-50 cm^?1) spectra are reported for metal(II) halide 3,5-lutidine (3,5-dimethylpyridine) complexes of the following stoichiometries: M(3,5L)₄X₂ M=Co or Ni, X=C1 or Br; M=Mn or Cu, X=Br; M=Cd, X=I; M(3,5L)₃X₂ M=Fe, X=C1; M=Cu, X=Br; Hg(3,5L) X₂ X=C1 or Br.

Vibrational assignments are given for all the observed bands. Some structure- spectra correlations are found. For a given series of isomorphous complexes the sum of the difference between the liquid and ligand values of the vibrational modes of 3,5-lutidine is found to increase in the order of the second ionization potentials of the metals. The frequency shifts are also found to depend on the halogen.