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D. Bisello G. Busetto A. Castro M. Nigro M. Penzo L. Pescara M. Posocco P. Sartori L. Stanco Z. Ajaltouni A. Falvard J. Jousset B. Michel J. C. Montret A. Antonelli R. Baldini A. Calcaterra G. Capon M. Schioppa J. -E. Augustin G. Cosme F. Couchot B. Dudelzak F. Fulda G. Grosdidier B. Jean-Marie S. Jullian D. Lalanne V. Lepeltier F. Manè C. Paulot R. Riskalla Ph. Roy G. Szklarz DM Collaboration 《Zeitschrift fur Physik C Particles and Fields》1988,39(1):13-19
Thee + e ?→K + K ? cross section has been measured from about 750 events in the energy interval \(1350 \leqq \sqrt s \leqq 2400 MeV\) with the DM2 detector at DCI. TheK ± form factor |F F ±| cannot be explained by the ρ, ω, ? and ρ′(1600). An additional resonant amplitude at 1650 MeV has to be added as suggested by a previous experiment. 相似文献
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J. -E. Augustin G. Cosme F. Couchot B. Dudelzak F. Fulda B. Grelaud G. Grosdidier B. Jean-Marie S. Jullian D. Lalanne V. Lepeltier B. Louis F. Mané C. Paulot R. Riskalla Ph. Roy F. Rumpf G. Szklarz Z. Ajaltouni A. Falvard J. Jousset B. Michel J. C. Montret R. Baldini S. Calcaterra G. Capon D. Bisello G. Busetto S. Limentani M. Nigro L. Pescara M. Posocco P. Sartori L. Stanco DM Collaboration 《Zeitschrift fur Physik C Particles and Fields》1987,36(3):369-376
The radiative decayJ/ψ → γ π+ π? has been studied using the 8.6 millionJ/ψ produced in the DM2 experiment at the DCIe +e? storage rings at Orsay. The π+ π? mass spectrum shows a cleanf 2 (1270) signal, and the possible presence of two other states at thef 2 (1720) andf 4 (2030) masses. For thef 2 (1270), the branching ratio BR(J/ψ →γf)xBR(f→π+ π?) is measured to be (7.50±0.30±1.12)×10?4, and the spin analysis prefers theJ=2 assignment, with helicity parametersx=0.83±0.06 andy=0.01±0.06. The existence of higher mass states is discussed. 相似文献
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Dennis M. Elking Lalith Perera Robert Duke Thomas Darden Lee G. Pedersen 《Journal of computational chemistry》2010,31(15):2702-2713
In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise because of (1) the transfer of torque between neighboring atoms and (2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry‐dependent multipole models. In this study, atomic force expressions for geometry‐dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives . The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen‐bonded dimers are used to test the intermolecular electrostatic energies and atomic forces calculated by geometry‐dependent multipoles fit to the ab initio electrostatic potential. The electrostatic energies and forces are compared with their reference ab initio values. It is shown that both static and geometry‐dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, whereas geometry‐dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry‐dependent multipole models. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
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The steady propagation of a thin smouldering front in a half-spacehas been considered. A suitable coordinate transformation hasallowed the region near the leading edge of the front to beexamined for both a maintained planar surface and with surfacecollapse due to material shrinkage. The change in the oxidizerconcentration for a small increment in the propagation speedfor large time and surface collapse has been determined. Theinfluence of two types of nonlinear diffusion on the shape ofthe smouldering front has been found; other cases can be dealtwith in a similar manner. 相似文献
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Cisneros GA Elking D Piquemal JP Darden TA 《The journal of physical chemistry. A》2007,111(47):12049-12056
A procedure is presented to fit gridded molecular properties to auxiliary basis sets (ABSs) of Hermite Gaussians, analogous to the density fitting (DF) method (Dunlap; et al. J. Chem. Phys. 1979, 71, 4993). In this procedure, the ab initio calculated properties (density, electrostatic potential, and/or electric field) are fitted via a linear- or nonlinear-least-squares procedure to auxiliary basis sets (ABS). The calculated fitting coefficients from the numerical grids are shown to be more robust than analytic density fitting due to the neglect of the core contributions. The fitting coefficients are tested by calculating intermolecular Coulomb and exchange interactions for a set of dimers. It is shown that the numerical instabilities observed in DF are caused by the attempt of the ABS to fit the core contributions. In addition, this new approach allows us to reduce the number of functions required to obtain an accurate fit. This results in decreased computational cost, which is shown by calculating the Coulomb energy of a 4096 water box in periodic boundary conditions. Using atom centered Hermite Gaussians, this calculation is only 1 order of magnitude slower than conventional atom-centered point charges. 相似文献
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Elking DM Perera L Duke R Darden T Pedersen LG 《Journal of computational chemistry》2011,32(15):3283-3295
A finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ?Δlm/??l′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ?l′m′* is described for arbitrary multipole ranks l and l′. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole–hexadecapole level are calculated for water using the following ab initio methods: Hartree–Fock (HF), Becke three‐parameter Lee‐Yang‐Parr exchange‐correlation functional (B3LYP), Møller–Plesset perturbation theory up to second order (MP2), and Coupled Cluster theory with single and double excitations (CCSD). In addition, intermolecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared with ab initio reference values calculated by the Reduced Variation Space method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 相似文献
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D. Bisello G. Busetto A. Castro M. Nigro L. Pescara M. Posocco P. Sartori L. Stanco A. Antonelli M. E. Biagini R. Baldini A. Calcaterra M. Schioppa J. E. Augustin G. Cosme F. Couchot F. Fulda G. Grosdidier B. Jean-Marie V. Lepeltier G. Szklarz DM Collaboration 《Zeitschrift fur Physik C Particles and Fields》1990,48(1):23-28
Search for baryon pairs production ine + e ? annihilation at \(\sqrt s = 2386 MeV\) is reported. The data relate to a luminosity of 161 nb?1 collected by the DM2 experiment at DCI, the Orsay colliding ring. First measurements of directe + e ? annihilation into \(\Lambda \bar \Lambda \) and ofe + e ?→ \(p\bar p\) at this energy are presented. First observation of a goode + e ?→ \(n\bar n\) candidate is reported and upper limits are given fore + e ?→ \(n\bar n, \Lambda \bar \sum ^0 + c.c.\) and \(\Sigma ^0 \bar \Sigma ^0 \) . 相似文献
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Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization
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Dennis M. Elking 《Journal of computational chemistry》2016,37(22):2067-2080
New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor multipoles and calculating torque is to first represent the tensor with n indexes and 3n redundant components. In this work, new expressions for directly rotating the unique (n + 1)(n + 2)/2 Cartesian tensor multipole components Θpqr are given by introducing Cartesian tensor rotation matrix elements X( R ). A polynomial expression and a recursion relation for X( R ) are derived. For comparison, the analogous rotation matrix for spherical tensor multipoles are the Wigner functions D( R ). The expressions for X( R ) are used to derive simple equations for torque and atomic force. The torque and atomic force equations are applied to the geometry optimization of small molecule crystal unit cells. In addition, a discussion of computational efficiency as a function of increasing multipole rank is given for Cartesian tensors. © 2016 Wiley Periodicals, Inc. 相似文献