Fourier transform of spherical Laguerre Gaussian functions and its application in molecular integrals

The Fourier transform of the spherical Laguerre Gaussian‐type function (LGTF), L ${}_{\text{n}}^{\text{l}\text{+½}}$ (αr²)r^lY_lm( r̂ )e, was derived. Applying the Fourier transform convolution theorem, the basic two‐center integrals over the general two‐electron irregular solid harmonic operator, Y_LM( r̂ ₁₂)/r (which becomes Coulomb repulsion, spin–other‐orbit interaction or spin–spin interaction when L=0, 1, or 2, respectively) as well as the overlap were evaluated analytically. These basic integral results generate the two‐electron integrals of the Coulomb type, hybrid type, and exchange type as well as that of three‐ and four‐center. The formulas obtained, which are general for electronic wave functions of unrestricted quantum numbers n, l, and m, are expressed explicitly in terms of nuclear spherical LGTFs of internuclear geometrical variables. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 265–273, 1999     

A trust region algorithm with adaptive cubic regularization methods for nonsmooth convex minimization

By using the Moreau-Yosida regularization and proximal method, a new trust region algorithm is proposed for nonsmooth convex minimization. A cubic subproblem with adaptive parameter is solved at each iteration. The global convergence and Q-superlinear convergence are established under some suitable conditions. The overall iteration bound of the proposed algorithm is discussed. Preliminary numerical experience is reported.     

CNDO/S Method Interpretation of Ultraviolet Spectra of New 5-Nitroimidazoles

Abstract

The uv spectra of three new highly active against anaerobic bacteria 5-nitroimidazoles are reported. These experimental results are interpreted using CNDO/S method (Complete Neglect of Differential Overlap for Spectroscopy). Calculations show that the observed transitions, except one, are π→π? type transitions.     

CNDO/S Method Interpretation of Ultraviolet Spectra of Bithiazoles

Abstract

The uv spectra of five bithiazoles are reported. These experimental results are interpreted using CNDO/S method (Complete Neglect of Differential Overlap for Spectroscopy). Calculations show that the observed transitions are π→π? type transitions.     

Modeling Sorption Behavior for Ethanol/Water Mixtures in a Cross-linked Polydimethylsiloxane Membrane Using the Flory-Huggins Equation

The sorption behaviors of aqueous ethanol solutions in a polydimethylsiloxane (PDMS) membrane at 25°C were investigated in this study. The sorption isotherms for the ethanol and water binary mixtures were experimentally determined. The water uptake reached a maximum at a concentration of 80 wt% ethanol, and the partial water uptakes were even higher than the pure water solubility for 10–95 wt% ethanol solutions in the PDMS membrane, which implies the presence of a strong synergistic effect due to the ethanol copermeant. The Flory-Huggins equation was utilized to predict the sorption levels at various ethanol/water compositions. The binary Flory-Huggins interaction parameters obtained from pure solvent sorption experiments (χ_iM ) and the ethanol/water vapor liquid equilibrium data (χ ₁₂) were used in the construction of the model for predicting the partial penetrant solubilities. Using constant χ_ij parameters could not render satisfactory predictions; therefore, concentration-dependent expressions for either χ ₁₂ or χ_iM were employed to improve the prediction power. We found that constant or concentration dependent χ ₁₂ parameters had little impact on the predicted sorption, whereas the modified concentration-dependent χ_iM values greatly improved the modeling precision.     

Spectroscopic constants and molecular properties of the X2Π and a4Σ− electronic states of the SiF radical

The potential energy curves (PECs) of the X²Π and a⁴Σ^? electronic states of the SiF radical have been studied by an ab initio quantum chemical method. The calculations have been made using the complete active space self‐consistent field (CASSCF) method, which is followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with several correlation‐consistent basis sets. The effects on the PECs by the core‐valence correlation and relativistic corrections are included. The way to consider the relativistic correction is to use the third‐order Douglas–Kroll Hamiltonian approximation. The relativistic corrections are made at the level of cc‐pV5Z basis set. The core‐valence correlation corrections are performed using the cc‐pCV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size‐extensivity errors by means of the Davidson modification (MRCI+Q). These PECs are extrapolated to the complete basis set limit by the total‐energy extrapolation scheme. Using these PECs, the spectroscopic parameters are determined and compared with those reported in the literature. With these PECs obtained by the MRCI+Q/CV+DK+56 calculations, the vibrational levels, inertial rotation, and centrifugal distortion constants of the first 20 vibrational state of each electronic state are calculated when the rotational quantum number J equals zero. Comparison with the Rydberg‐Klein‐Rees (RKR) data shows that the present results are reliable and accurate. The molecular constants of the X²Π and a⁴Σ^? electronic states determined by the MRCI+Q/CV+DK+56 calculations should be good prediction for future laboratory experiment. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Density, DSC, X-ray and NMR measurements through the gel and lamellar phase transitions of 1-myristoyl-2-stearoyl-sn-glycero-3-phosphatidylcholine (MSPC) and 1-stearoyl-2-myristoyl-sn-glycero-3-phosphatidylcholine (SMPC): observation of slow relaxation processes and mechanisms of phase transitions

Dialkyl lecithin dispersions in water exhibit two phase transitions upon cooling from the lamellar phase (L(α)). At the main transition (T(M)) the L(α) phase changes to a ripple (gel) phase (P(β')) which then transforms to a second gel phase (L(β')) at the "pretransition" (T(P)). We have made accurate density measurements through the various phases for two lecithins having unequal chains: 1-myristoyl-2-stearoyl-sn-glycero-3-phosphatidylcholine (MSPC) and 1-stearoyl-2-myristoyl-sn-glycero-3-phosphatidylcholine (SMPC). The measurements were carried out over five heat/cool cycles from 5 to 55 °C, followed by cooling back to 5 °C. The samples were then held at 50 °C for 24 hours, followed by a further three cool/heat cycles. For SMPC we observe an increase in density of the gel phases over the first 5 cycles, followed by much smaller changes after incubation at 50 °C. The lamellar phase also shows an increase in density, albeit much smaller. This parallels the behaviour of 1,2-di-palmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) and 1,2-di-myristoyl-sn-glycero-3-phosphatidylcholine (DMPC) reported earlier (Jones et al., Liquid Crystals 32, 1465 (2005)). For MSPC we observe a decrease in density within the gel phases while T(P) almost disappears after the first cycle. The lamellar phase shows little evidence of any change with each cycle. Within the lamellar phases there is a marked reduction in density on approaching T(M), which is attributed to the formation of transitory gel phase domains. Additional measurements by DSC and X-ray diffraction show that the changes in densities are not accompanied by large changes in transition enthalpies or phase structures. NMR data indicate that the pretransitional event within the L(α) phase is accompanied by ordering of the alkyl chains. The results indicate that the exact nature of the lipid alkyl chains could play a key role in the formation of gel phase patches within membrane bilayers. Their detailed chemical structures merit more attention than by simply assuming a uniform "bending energy" to describe the behaviour.     

Thermal transport properties in the normal state of CaAlxSi2−x superconductors

Normal state electrical and thermal properties, including electrical resistivity (ρ), Seebeck coefficient (S), and thermal conductivity (κ) of the CaAl_xSi_2−x (x=0.9-1.2) system were investigated. It is found that the electrical resistivity and Seebeck coefficient exhibit a typical metallic character throughout the temperature range investigated, and the metallicity of this series is enhanced with increase in Al/Si ratio. On the other hand, the thermal conductivity shows a weak temperature variation at low temperatures, whereas κ follows a T²-dependence for T>150 K. Analysis of the electronic thermal resistivity based on Klemen’s model reveals that the scattering of electrons from the defects and static imperfections becomes dominant as the temperature approaches T_c. These results are discussed in the light of simultaneous existence of various crystal structures and development of ultra-soft phonon mode recently observed in the CaAlSi system.     

Deposition and characterization of YBCO/CeO2/YSZ/CeO2 multilayers on biaxially textured Ni substrates

CeO2/YSZ/CeO2 buffer layers were deposited on biaxially textured Ni substrates by pulsed laser deposition. The influence of the processing parameters on the texture development of the seed layer CeO2 was investigated. Epitaxial films of YBCO were then grown in situ on the CeO2/YSZ （yttria-stabilized ZrO2）/CeO2-buffered Ni substrates. The resulting YBCO conductors exhibited self-fleld critical current density Jc of more than 1 MA/cm^2 at 77K and superconducting transition temperature Tc of about 91K.