Ab initio spectroscopic study for the NaRb molecule in ground and excited states

A wide adiabatic study is performed for NaRb molecule, involving 15¹Σ⁺ electronic states including the ionic state Na^?Rb⁺, as well as 14³Σ⁺, 1–9^1,3Π, and 1–5^1,3Δ states. This investigation is performed using an ab initio approach which involves the effective core potential, the core polarization potential with l‐dependent cut‐off functions. The NaRb system has been treated as a two‐electron system and the full valence configuration interaction is easily achieved. The spectroscopic constants R_e, D_e, T_e, ω_e, ω_ex_e, B_e, and D₀ for all these states are derived. We have also computed the vibrational levels as well their spacing for different values of J. In addition, permanent and transition dipole moments are determined and analyzed. The Dunham coefficients have been used to perform experimental spacing to compare directly with our results. The present calculations on NaRb extend previous theoretical works to numerous electronic excited states in the various symmetries. © 2014 Wiley Periodicals, Inc.     

Snapshot location for POD in control of a linear heat equation

In the present work, we study the approximation of a distributed optimal control problem for a linear heat equation with model order reduction based on Proper Orthogonal Decomposition (POD-MOR). We show that snapshot location for control problems is crucial in model reduction. For the determination of the time instances (snapshot locations) we utilize an a-posteriori error control concept which is based on a reformulation of the optimality system of the underlying optimal control problem as a second order in time and fourth order in space elliptic system. Finally, we present a numerical test to illustrate our approach. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Correlation between Luminescence and EPR Spectroscopy as Evidence of Ytterbium Pair Formation in Li6Ln(BO3)3:Yb3+ (Ln=Gd,Y) Borate Single Crystals

Synthesized powders and grown single crystals of nominal compositions Li₆Ln(BO₃)₃:Yb³⁺ (Ln=Y, Gd) were investigated by means of powder and single‐crystal X‐ray diffraction (XRD), as well as optical near‐IR spectroscopy in conjunction with electron paramagnetic resonance (EPR) spectroscopy. The appearance of two distinct zero‐phonon lines suggests the existence of two kinds of Yb³⁺ ions in the single crystals. The XRD results exclude the possibility of a phase transition occurring between room and low temperatures. EPR spectra of single crystals show the presence of both isolated ions and pairs of ytterbium ions substituted for Y³⁺. A strong temperature dependence of the intensity of Yb–Yb pairs resonance lines coincides with temperature dependence of emission peak at 978 nm, confirming a common origin of the defect giving rise to these spectra. Calculated from EPR spectra, the distance between pairs of Yb³⁺ is in good agreement with crystallographic ones: R=3.856 Å, R_cryst=3.849 Å.     

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

A wide adiabatic study has been performed for numerous electronic states of CaLi⁺ molecular ion. The adiabatic potential energy curves and their spectroscopic constants (R_e, D_e, ω_e and T_e) have been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI). Thereafter, the energies of vibrational levels and their spacing for all these states have been reported. In addition, the electric dipole moment curves have been investigated for the (1-19) Σ, (1-12) Π and (1-8) Δ electric states. Moreover it lets us check the extreme transition dipole moments (TDM). These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational levels in 2¹Σ⁺ and 3¹Σ⁺ states. Also, the bound-bound and the bound-free contribution have been calculated precisely and by employing a Franck–Condon (FC) approximation.     

Aromatic polyesters from naturally occurring monosaccharides: Poly(ethylene terephthalate) and poly(ethylene isophthalate) analogs derived from D‐mannitol and galactitol

The synthesis and characterization of a new series of aromatic polyesters based on D‐mannitol and galactitol are described. These polyesters were obtained by polycondensation reaction of the terephthaloyl chloride or isophthaloyl chloride and 2,3,4,5‐tetra‐O‐methyl‐D‐mannitol or 2,3,4,5‐tetra‐O‐methyl‐galactitol in o‐dichlorobenzene. All the new polyesters were characterized by elemental analyses, GPC, IR, and NMR. They were soluble in chloroform, but insoluble in water and other polar oxygenated solvents. They showed a notable hygroscopicity, lower for those containing isophthalic units. DSC and X‐ray diffraction studies showed that D‐mannitol‐based polyesters were stiffer and less crystalline than those derived from galactitol, which presented a noticeably lower thermal stability. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4570–4577, 2005     

Poly(ethylene terephthalate) terpolyesters containing isophthalic and 5‐tert‐butylisophthalic units

Poly(ethylene terephthalate‐co‐isophthalate‐co‐5‐tert‐butylisophthalate) (PETI^tBI) terpolymers were investigated with reference to poly(ethylene terephthalate) (PET) homopolymer and poly(ethylene terephthalate‐co‐isophthalate) (PETI) copolymers. Three series of PETI^tBI terpolyesters, characterized by terephthalate contents of 90, 80, and 60 mol %, respectively, with different isophthalate/5‐tert‐butylisophthalate molar ratios, were prepared from ethylene glycol and mixtures of dimethyl terephthalate, dimethyl isophthalate, and 5‐tert‐butylisophthalic acid. The composition of the terpolymers and the composition of the feed agreed. All terpolymers had a random microstructure and number‐average molecular weights ranging from 10,000 to 20,000. The PETI^tBI terpolyesters displayed a higher glass‐transition temperature and a lower melting temperature than the PETI copolymers having the same content of terephthalic units. Thermal stability appeared essentially unchanged upon the incorporation of the 5‐tert‐butylisophthalic units. The PETI^tBIs were crystalline for terephthalate contents higher than 80 mol %, and they crystallized at lower rates than PETI. The crystal structure of the crystalline terpolymers was the same as that of PET with the 1,3‐phenylene units being excluded from the crystalline phase. Incorporation of isophthalate comonomers barely affected the tensile modulus and strength of PET, but the brittleness of the terpolymers decreased for higher contents in 5‐tert‐butylisophthalic units. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 124–134, 2003     

Aromatic homo‐ and copolyesters from naturally occurring monosaccharides: PET and PEI analogs derived from L‐arabinitol and xylitol

The synthesis and characterization of new aromatic homo‐ and copolyesters based on l‐arabinitol and xylitol are described. These polymers were obtained by polycondensation reaction of the 2,3,4‐tri‐O‐methyl‐l‐arabinitol or 2,3,4‐tri‐O‐methyl‐xylitol, or their mixtures with ethylene glycol, with terephthaloyl chloride or isophthaloyl chloride in o‐dichlorobenzene or in the melt phase from the corresponding methyl phthalates. All the polymers were characterized by GPC, IR, and NMR. Their M_w values ranged between 11,500 and 46,500, with polydispersities from 1.5 to 2.3. They were found to be soluble in chloroform, but insoluble in water. In contrast with the homopolymers completely made with EG, they showed a significant hygroscopicity. DSC and TGA studies showed that the melting temperature of polyethylene terephthalate is depressed by the presence of pentitol units, whereas the thermal stability is kept above 350 °C. Only copolyesters containing 10% or less of pentitol units showed melting and produced X‐ray diffraction patterns characteristic of crystalline material. d‐Arabinitol‐based homopolyesters appeared to be more crystalline than those derived from xylitol and also presented a higher thermal stability. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 6394–6410, 2005     

Inplace 2D matching in compressed images

The compressed matching problem is the problem of finding all occurrences of a pattern in a compressed text. In this paper we discuss the 2-dimensional compressed matching problem in Lempel–Ziv compressed images. Given a pattern P of (uncompressed) size m×m, and a text T of (uncompressed) size n×n, both in 2D-LZ compressed form, our algorithm finds all occurrences of P in T. The algorithm is strongly inplace, that is, the amount of extra space used is proportional to the best possible compression of a pattern of size m². The best compression that the 2D-LZ technique can obtain for a file of size m² is O(m). The time for performing the search is O(n²) and the preprocessing time is O(m³). Our algorithm is general in the sense that it can be used for any 2D compression which can be sequentially decompressed in small space.     

Silyl modification of biologically active compounds. 12. Silyl group as true incentive to antitumour and antibacterial action of choline and colamine analogues

A series of triorganylsilyl(β‐dialkylaminoethoxy)silanes was prepared and characterized by elemental analysis, ¹H, ¹³C, ²⁹Si NMR and mass spectroscopy. Comparative study of ²⁹Si resonance of newly synthesized compounds showed correlation between its value and substituent nature at the silicon atom, and is shifted upfield for β‐triorganyl(N,N‐dialkylaminoethoxy)silanes in comparison with corresponding methiodides, revealing weak N^…Si interaction for proper silanes. In vitro antitumour and antimicrobial properties were investigated. The biological activity data exhibited a marked enhancement of inhibitory activity on trialkylsilylation against tumour cell lines and all the test bacterial/fungal strains. Copyright © 2006 John Wiley & Sons, Ltd.