非定域夸克真空的结构和Kisslinger函数

夸克的真空凝聚是量子色动力学(QCD)研究中一个非常重要的问题.用完全穿衣服的夸克传播子研究了QCD真空性质和夸克的真空结构.计算了定域夸克的真空凝聚值,预言了夸克的真空结构.其结果与文献中的经验值相符合,也与Dyson-Schwinger方程解一致.说明参数化的夸克传播子是成功和可靠的.     

Spectral characterization of diffusion with chemical shift resolution: Highly concentrated water-in-oil emulsion

We present a modulated gradient spin-echo method, which uses a train of sinusoidally shaped gradient pulses separated by 180° radio-frequency (RF) pulses. The RF pulses efficiently refocus chemical shifts and de-phasing due to susceptibility differences, resulting in undistorted, high-resolution diffusion weighted spectra. This allows for the simultaneous spectral characterization of the diffusion of several molecular species with different chemical shifts. The technique is robust against susceptibility artifacts, field inhomogeneity and imperfections in the gradient generating equipment. The feasibility of the technique is demonstrated by measuring the diffusion of water, oil, and water-soluble salt in a highly concentrated water-in-oil emulsion. The diffusion of water and salt reveal precise information about the droplet size distribution below the μm-range. Common droplet size distribution explains both the data for water with finite long-range diffusion and the data for salt with negligible long-range diffusion. The results of water diffusion show that the technique is efficient in deconvolving the effects of molecular exchange between droplets and restricted diffusion within droplets. The effects of water exchange suggest that droplets of different sizes are uniformly distributed within the sample.     

NMR Studies of Hindered Rotation. The Diels-Alder Adduct of N-n-Butylmaleimide With Phencyclone: Restricted Motion of Bridgehead Phenyls

The Diels-Alder adduct of phencyclone and N-n-butylmaleimide has been prepared, and NMR studies have been carried out in CDCl₃ solution at ambient temperatures by one-and two-dimensional ¹H NMR (300 MHz) and ¹³C NMR (75 MHz) techniques. The resulting spectra appear to be consistent with slow rotation about the hindered C(sp²)-C(sp³) bonds to the bridgehead unsubstituted phenyls, i.e., slow exchange limit (SEL) spectra. Full rigorous ¹H spectral assignments have been made via high-resolution COSY experiments. The number of signals in the ¹³C NMR aryl region were also consistent with hindered phenyl rotations; preliminary ¹³C assignments are given. Striking evidence for magnetic anisotropic effects due to the phenanthrene moiety, bridging ketone carbonyl, and bridgehead phenyls are discussed, supporting endo stereochemical assignment of the adduct.     

Studies of Hindered Rotation and Magnetic Anisotropy by 1H, 13C and 19F NMR. The Diels-Alder Adduct of N- Pentafluorophenylmaleimide and Phencyclone: A Model for Drugs.

The potent Diels-Alder diene, phencyclone, 1, reacts with N-pentafluorophenylmaleimide, 2, to form an adduct, 3, characterized by ¹H, ¹³C, and ¹⁹F NMR at 300, 75 and 282 MHz, respectively. The one-dimensional (1D) and two-dimensional (2D) ¹H and ¹³C NMR spectra of 3 at ambient temperatures imply a slow exchange limit (SEL) regime with respect to rotation of the unsubstituted bridgehead phenyl groups about severely hindered C(sp²)-C(sp³) bonds. Major non-bonded interactions are expected between the ortho protons of the C₆H₅ groups and H-1, 8 of the phenanthrenoid moiety of 3. ¹⁹F 1D and 2D (COSY) NMR spectra show that the SEL regime also obtains for rotation about the N-C₆F₅ bond of 3, with five separate fluorine signals seen, consistent with a preferred conformation in which the C₆F₅ may lie roughly perpendicular to the plane of the pyrrolidinedione moiety, and may be in the mirror symmetry plane of 3. The results are considered relevant to hindered aryl rotations in numerous Pharmaceuticals. Selected spectral data for 2 and precursors are also presented.     

Vacuum Susceptibility Calculation

The vector susceptibility is investigated numerically in the Dyson-Schwinger approach. The results agree with those obtained analytically previously by using a simple gluon propagator.     

Improved description of the orbital relaxation effect by practical use of the self‐energy

The self‐energy shift in the orbital relaxation (OR) term of the polarization propagator complete through the second‐order is presented. In combination with the optimal damping parameter in the OR term, the modified propagator produces the excitation energy of the coupled‐cluster with singles and doubles (CCSD) accuracy. The self‐energy shift requires the floating‐point operation of , where N refers to the magnitude of the molecular size. Because the second‐order polarization propagator requires the floating‐point operation of , the additional computational effort to construct the self‐energy is negligibly small. Numerical results are shown for several molecules including glycine, 2,3,5,6‐tetrafluorobenzene, and naphthalene, and promising agreements with those of CCSD are confirmed within less than 0.2 eV. The basis set dependence is also tested for the water molecule using aug‐cc‐pV NZ (N = D–7), where this newly developed approach mimics the behavior of the CCSD values. The self‐energy shifting for the second‐order response matrix in combination with the use of a dumping parameter is efficiently implemented for calculations of medium‐sized molecular systems, including glycine and naphthalene. The developed approach provides CCSD‐like accuracy at a more affordable computational expense. © 2014 Wiley Periodicals, Inc.     

Approximate MCSCF optimization for multiconfigurational spin‐tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO,HCN, HNC,H2CO,and O3

The multiconfigurational spin tensor electron propagator method (MCSTEP) was developed as an implementation of electron propagator/single particle Green's function methods. MCSTEP was specifically designed for open shell and highly correlated (nondynamically correlated) initial states. The initial state used in MCSTEP is typically a small complete active space (CAS) with multiconfigurational self‐consistent field (MCSCF) state. In some cases, because of our use of a small CAS in MCSTEP, the Lagrangian eigenvalues of the MCSCF reference state are in an undesired order (u). The desired order (d) can usually be obtained by excluding one or more orbital rotations in MCSCF optimization between the doubly occupied and partially occupied orbitals. We systematically examine several cases where the undesired order occurs for the low‐lying vertical MCSTEP ionization potentials (IPs) of the molecules CO, HCN, HNC, H₂CO, and O₃ with our recently established CAS choices for MCSCF/MCSTEP. By excluding one or more orbital rotations between the partially and doubly occupied orbitals, an approximate MCSCF reference state with the same CAS choice is obtained for use in standard MCSTEP calculations that, in general, gives more reliable vertical MCSTEP IPs. © 2007 Wiley Periodicals, Inc. J Quantum Chem, 2008     

Microporous hypercrosslinked polystyrene Styrosorb as a restricted access packing in sample clean-up for high performance liquid chromatography. Part I: Evaluation of restricted access properties

Summary Styrosorb is a beaded microporous polystyrene with particle sizes between 2 and 4 m. In spite of hypercrosslinkage the material was seen to swell in organic solvents. The native material is functionalized with Tris-groups at the outer surface of the particles. The average pore diameter was determined as 1.45±0.3 nm from size exclusion data using polystyrene and polyethylene standards in THF. The reversed phase behavior of the restricted access phase Styrosorb was investigated by injection of two test mixtures. Mixture I contained five aromatic amines, mixture II consisted of Amperozide^R and four related compounds. The optimum range of mobile phase composition was assessed so that analytes were separated whilst any proteins present were eluted unretained. Due to the small particle size short columns of 29×4 mm can be used for both sample clean-up and analytical separation of Amperozide^R and its metabolite.     

The Effective Gluon Propagator in the Global Color Symmetry Model

It is shown that the effective gluon propagator in the global color symmetry model can be calculated in the instanton dilute liquid approximation. The calculated effective gluon propagator is consistent with the general command on the qualitative features of the gluon propagator, i.e., (i) the gluon propagator is significantly enhanced at small space-like k², and (ii) for k² > 1.5 GeV² the perturbative results are quantitatively reliable.     

Low-temperature helium in bulk and in restricted geometries

Experiments with helium in thin films and small pores show that the bulk properties are greatly modified. With ⁴He, the onset of superfluidity is depressed and the specific heat anomaly is rounded and also depressed to lower temperatures. With ³He new features are found such as surface magnetism and free path effects. Bulk superfluid ⁴He is shown to have a sharp transition to turbulence, and bulk ³He the characteristics of a Fermi fluid.