Table Of Content

CONTENTS OF VOLUME 83 NUMBER 1—SEPTEMBER 1994 Theoretical study of the low-lying states of GeC By F. L. Seryani, J. SCHAMPsS and J. M. ROBBE Response theory analysis of a thermodynamic temperature quench By R. K. ScHmipt and D. J. Evans Liquid films on heterogeneous surfaces: a density functional approach By G. CHMIEL, A. PATRYKIEJEW, W. RZysko and S. SOKOLOWSKI N, monolayers physisorbed on graphite: the herringbone transition revisited By D. Marx, S. SeENGupTA, O. Opitz, P. NiELABA and K. BINDER Inelastic neutron scattering from classical systems. Stationary phase approximation of the scattering law By G. R. KNELLER Spin coupled valence bond theory of van der Waals systems: application to LiH ... He By M. A. Matias, M. RAIMONDI, E. TORNAGHI, D. L. Cooper and J. GERRATT Self-diffusion in the nematic and smectic A phases of an aligned fluid of hard spherocylinders By D. Vaipya, D. A. KorKeE, SHUANG TANG and G. T. Evans Cavities in the hard sphere crystal and fluid By R. K. Bowes and R. J. SPEEDY Electron paramagnetic resonance spectrum of radical pairs in ultraviolet irradiated (NH,),S,O, single crystals By Kuo-TunG Liv and JIANG-Tsu Yu Wavefunction sensitivity in quantum collision theory By L. ENo Theory and simulation for associating hard chain fluids By D. GHonasGi and W. G. CHAPMAN The v; + vg carbon—deuterium stretching combination band of ethylene-D,: a case of almost exact accidental degeneracy of vibration levels By J. L. DUNCAN Accurate electron densities from the Hiller—Sucher—Feinberg identity applied to constrained wavefunctions By M. CHALLACOMBE and J. CiOSLOWSKI A symmetric Poisson—Boltzmann study of a three component macroion solution By C. W. OutHwalite, L. B. BHIUYAN and V. VLACHY Announcement NUMBER 2—10 OCTOBER 1994 Composite pulses in nuclear quadrupole resonance By S. Z. AGeeEv, D. J. IsBisteR and B. C. SANCTUARY Analysis of low-J perturbations in the B(000)?=+ electronic state of the CO} molecular ion By J. K. G. Watson, M. VERVLOET, J. Rostas and D. KLAPSTEIN The internal energy of an equilibrium glass at 0 K By G. P. JoHARi and J. PEREZ CONTENTS OF VOLUME 83 Cole—Cole plots for selected nonlinear dielectric phenomena in highly dipolar liquids By W. ALEXIEWICZ Multiple time scale methods for constant pressure molecular dynamics simulations of molecular systems By P. Procacci and B. J. BERNE Molecular fluids: site—-site analysis and hypernetted chain results with bridge functions for Lennard-Jones dimers By P. ATTARD Localization methods for distributed polarizabilities By C. R. Le Sueur and A. J. STONE Investigation of internal and external potentials acting on benzyl halides dissolved in different nematic solvents By G. CELEBRE, G. DE Luca, M. LONGER! and A. FERRARINI Modelling the reaction OH~ + CO, - HCO; in the gas phase and in aqueous solution: a combined density functional continuum approach By M. M. Davipson, I. H. HILuier, R. J. HALL and N. A. BURTON ................ The lowest excited triplet states of lanthanide bisphthalocyanine complexes studied by time resolved electron paramagnetic resonance By SEIGO YAMAUCHI, HIDEO KONAMI, KIMIO AKIYAMA, MASAHIRA HATANO and MASAMOTO IWAIZUMI The effects of finite size in molecular dynamics simulations of Langmuir monolayers eae Numerical solution of structure integral equation theories for two-dimensional fluid mixtures By M. Kinosuita and F. Lapo Coarse grained spectra, dynamics and quantum phase space structures of Hf By G. G. DE PoLavigsa, N. G. FULTON and J. TENNYSON A molecular dynamics simulation study of chloroform By I. G. TiroNI and W. F. vAN GUNSTEREN NUMBER 3—20 OCTOBER 1994 Rotationally inelastic and bound state dynamics of H,-OH(X711) By S. M. Miter, D. C. CLary, A. KLiESCH and H.-J. WERNER Predicting adsorption in one-dimensional zeolite pores with the exact theory of one-dimensional hard rods By M. C. MITCHELL, A. V. McCormick and H. T. Davis Computer simulations and the interpretation of incoherent neutron scattering experiments on the solid rotator phases of long-chain alkanes By J.-P. RyCKAERT, M. L. KLEIN and I. R.M CDONALD A reverse Monte Carlo and RISM integral equation study of liquid nitrogen By T. Rapnal, I. BAKO, P. JEDLOvszKy and G. PALINKAS Jahn-Teller effect in the low-lying K-shell excited states of SiH, and their behaviour towards dissociation: an ab initio study By A. Kocu and S. D. PEYERIMHOFF Monte Carlo methodologies for enhanced configurational sampling of dense systems: motion of a spherical solute in a polymer melt as a model problem By E. LEontipis and U. W. SUTER Fluids of hard convex molecules. I. Basic theory By M. S. WERTHEIM Influence of heteronuclear dipolar interactions on magic angle spinning NMR spectra of solids containing isolated three-spin systems By GANG Wu and R. E. WasyLISHEN CONTENTS OF VOLUME 83 The determination of electric field gradients from X-ray diffraction data By A. S. BROWN and M. A. SPACKMAN The molecular electric quadrupole tensor of ethene from the rotational Zeeman effect of CH,=CD, By W. Majer, P. LUTZMANN and W. HOTTNER Kerr effect and polarizability tensor of gaseous ethene By R. TAMMER and W. HUTTNER Quench rate independence of the hard sphere glass transition By R. J. SPEEDY Research Notes On the question of counting spanning trees in labelled, nonplanar graphs By E. C. Kirsy, R. B. MALLION and P. POLLAK Monte Carlo annealing technique for the minimization of the Onsager free energy functional By D. C. WILLIAMSON and G. JACKSON NUMBER 4—NOVEMBER 1994 Preliminary Communication Separation of magnetic field effects on the photoreduction of xanthone with p-aminothiophenol into the effects due to the Ag and relaxation mechanisms By MASANOBU WAKASA, YOSHIO SAKAGUCHI and HISAHARU HAYASHI Papers The decay of correlations in ionic fluids By R. J. F. LEOTE DE CARVALHO and R. Evans Plane wave and orthogonalized plane wave many-body Green’s function calculations of photoioniza- tion intensities By M. DELeuzE, B. T. Pickup and J. DELHALLE Spectral spin diffusion under n = 0 rotational resonance By R. CHALLONER, J. KUMMERLEN and C. A.M CDOWELL Rotating hinge dynamics of CO,HF: the quantum mechanical picture By A. J. DucKETT and M. S. CHILD Rotating hinge dynamics of CO,HF: classical mechanics and semiclassical quantization By A. J. Duckett and M. S. CHILD A complete study of the v,, v., 2v, bands of CICN with their associated hot bands By F. Meyer, J. Dupre, C. MAYER, M. Korvussaari and G. BLANQUET Local mode and normal mode stretching vibrations in XH, and XH, systems: beyond the x, K relations ee enee ee Predicting the translational—rotational coupling factor for polyatomic molecules from the self- diffusion coefficient By J. AMoRos Molecular dynamics simulation of the chemical potentials of mixtures By ANPING Liu and R. GOvIND Electric double-layer properties calculated in the anisotropic reference hypernetted chain approximation By H. GREBERG and R. KJELLANDER Molecular dynamics study of cyclohexane in a cylindrical pore of amorphous silica By A. BRODKA A molecular dynamics simulation of the plastic phase of hexachloroethane By A. Criabo and A. MuNoz Isotropic, nematic and smectic A phases in fluids of hard spherocylinders By M. Esposito and G. T. EvANs CONTENTS OF VOLUME 83 Electrostatic interactions in liquid crystals: ordering of rigid solutes in nematic solvents By A. F. Terzis and D. J. PHOTINOS A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids By D. Brown and J. H. R. CLARKE NUMBER 5—-10 DECEMBER 1994 On the derivation of the vibrational kinetic operator for polyatomic molecules in internal coordinates By J. R. ALVAREZ-COLLADO Laser spectroscopic studies of terbium monofluoride: ligand field assignments of some f*[’F ]sp- f*[’F]s? transitions By L. A. Kacepin, J. C. BLocH, M. C. McCartuy, L. V. GurvicH and R. W. FIELp . Second-order corrections for transport properties of pure diatomic gases By E. L. Heck, A. S. DICKINSON and V. VEsovic Nuclear magnetic resonance of one-dimensional antiferromagnets comprising nitronyl nitroxide radicals By F. Ferraro and D. GATTESCHI Dynamics of water molecules in barium nitroprusside trihydrate studied at low temperature by proton NMR By J. Tritt-Goc and N. PISLEWSKI Stability of the nematic phase of dimerizing aligned cylinders with respect to the smectic and columnar phases By R. P. SEAR and G. JACKSON Structural studies of liquid 2-bromopropane and 2-chloropropane by neutron diffraction By P. ZETTERSTROM, U. DAHLBORG and A. WANNBERG A new geometrically based integral equation hierarchy for hard-sphere systems. 1. Basic theory and thermodynamic results By S. LasBik, A. MALUEVSKY and W. R. SMITH Exact expression for the spin 7/2 line intensities: application to solid state **Co(III) NMR By P. P. MAN and P. TOUGNE Third-order analysis of rotatory strengths of f — f transitions in chiral lanthanide systems By L. SMENTEK-MIELCZAREK and B. A. Hess, Jr Algebraic formulation of the product operator formalism in the numerical simulation of the dynamic behaviour of multispin systems By B. BouLaTt and M. RANCE Research Note A computational study of the reaction of C, with CH, By S. L. RICHARDSON and J. S. FRANCISCO NUMBER 6—20 DECEMBER 1994 Relation between molecular and atomic correlation energies via overlap population By N. SpartA, A. Grassi, G. M. Lomparpo, G. Piccitto, R. Pucci and N. H. MARCH Reaction field, screening, and long-range interactions in simulations of ionic and dipolar systems By J. A. BARKER Conformational properties of linear and star polymers grafted to a solid surface By T. A. CHEREPANOVA and A. V. STEKOLNIKOV Spin polarization transfer during intramolecular triplet-triplet energy transfer as studied by time resolved EPR spectroscopy By Kimio AK1YAMA and SHOZO TERO-KUBOTA CONTENTS OF VOLUME 83 Ab initio calculation of dipole moment functions: application to vibrational band intensities of H,O By H. G. KJAERGAARD and B. R. HENRY Biased motion about the long molecular axis in ‘ordered’ smectic phases as studied by deuterium NMR relaxation By X. SHEN and R. Y. DONG Geometric phase in NMR interferometry experiment By N. R. SKRYNNIKOV and B. C. SANCTUARY Some new Numerov-type methods with minimal phase lag for the numerical integration of the radial Schrodinger equation By T. E. Simos and G. Mousapis A single-crystal ESEEM study of Fe(CN)g~ doped into K,Co(CN),. Indications for a structural phase transition By J.-P. WiLLems, E. J. REVERSE and E. DE BOER Stability of fluids with more than two components. I. General thermodynamic theory and concentration— concentration structure factor By D. GAZZILLO Magnetic and spectroscopic high spin—low spin properties of Fe(III) sulphide complexes with extended structures By H.-H. SCHMIDTKE, U. ROSELLEN and M. DIEHL Theory and simulation of associating fluids: Lennard-Jones chains with association sites By E. A. MOLLER, L. F. VeGa and K. E. GUBBINS A new geometrically based integral equation hierarchy for hard-sphere systems. 2. Pair and triplet background correlation functions By W. R. Smitn, S. Lasik, A. MALUEVSKY and J. SEDLBAUER Hot bands in the region of the v, band of HCCI: the Fermi resonance v, = 1/v, = 2 By A.-M. TOLONEN, S. ALANKO, R. Paso, V.-M. HORNEMAN and B. NELANDER Diverging seventh virial coefficient of sticky discs By B. BorSTNIK and G. STELL A computer simulation study of probe molecule behaviour in lipid bilayer systems ES. A. VANE RE OF . Te. SOG. 5s car airok ecr slewe reise tb seco deiwinkns The fluorescence excitation spectrum of deuterated ammonia in the region 105-200 nm: the E, F and G states of ND, By C. J. Apps, M. J. BRAMWELL, J. L. Cooper, J. C. WHITEHEAD and F. WINTERBOTTOM The gas-liquid coexistence region of a primitive model electrolyte in the mean electrostatic potential approach By E. GONZALEZ-Tovar and C. W. OUTHWAITE Third virial coefficient and the hard convex body equation of state By T. BouBLik Research Note Drying transition at a square-well wall ee ee ee ne TELE Eee Index of Authors (with the titles of papers)