A self-consistent field for the H2 molecule

We investigate the simple harmonic oscillator in a 1D box, and the 2D isotropic harmonic oscillator problem in a circular cavity with perfectly reflecting boundary conditions. The energy spectrum has been calculated as a function of the self-adjoint extension parameter. For sufficiently negative values of the self-adjoint extension parameter, there are bound states localized at the wall of the box or the cavity that resonate with the standard bound states of the simple harmonic oscillator or the isotropic oscillator. A free particle in a circular cavity has been studied for the sake of comparison. This work represents an application of the recent generalization of the Heisenberg uncertainty relation related to the theory of self-adjoint extensions in a finite volume.     

Study of Morphology and Mechanical Properties of In Situ PP/PS Alloy

The in situ polypropylene (PP)/polystyrene (PS) alloy was prepared in the presence of dicumyl peroxide (DCP). Purified styrene (St) and pre‐polymerized styrene (PSt), forming a dispersed PS phase in the PP matrix would react with PP matrix to form PP‐g‐PS graft co‐polymers acting as a compatibilizer in these alloys, leading to the formation of in situ PP/PS alloys with in situ compatibilizer during reactive blending in a mixer. The morphology development of the alloy was examined by scanning electron microscopy (SEM) and was described using the characteristic length L and the average characteristic length L_m. The shape of the dispersed PS phase was regular and the distribution of PS particles was uniform. Tensile properties of the alloy were improved with mixing time and fluctuated in a certain composition range.     

Improved techniques for the calculation of ab initio ion-neutral interaction potentials: application to coinage metal ions interacting with rare gas atoms

Ab initio values for the potential energy functions for ion–neutral interactions can be tested by comparison with gaseous ion transport coefficients, but only if special care is taken to compute the interaction potentials accurately over wide ranges of internuclear separation. This is illustrated here by a reanalysis of the ab initio values for the coinage metal ions interacting with rare gas atoms, precise calculations of the transport cross sections over extremely wide ranges of energy, and similarly precise calculations of the zero-field ion mobilities as functions of gas temperature and the field-dependent ion mobilities at various fixed temperatures. The calculations indicate that the mobilities for Ag⁺(¹S) moving in Ne or Ar can distinguish between the existing, very similar ab initio potentials. They also show that substantial differences exist among the mobilities of the coinage metal anions and the ground and excited states of the cations. The techniques implemented are recommended for future ab initio calculations.     

Infrared Absorption Study of Some Cyclic Ureas,Cyclic Thioureas and Their N,N′-Dialkyl Derivatives

Abstract

In his communication on the detection limits for thermal emission spectroscopy of metallic species in flame media, Fassel (¹) attacks our previous statement that detection limits for Al, Be and Mo were available only for turbulent oxygen-supported hydrogen or acetylene flames. It should be borne in mind that he was referring to a preliminary communication (²) which naturally does not carry an extensive bibliography. It should also be noted that we were concerned, in context, with a comparison of the separated flame with conventional flames, not with highly unconventional flames such as those to which he refers. Whilst the point with which he takes issue was a very minor one, incorporated in our preliminary communication mainly as an “aside”, we firmly disagree with his observation. The flame he refers to (³) (⁴) is, in fact, a diluted oxy-acetylene flame which is supported by venting some air (and therefore nitrogen) to dilute the fuel-oxygen mixture. Fassel's communication (¹) erroneously refers to this as a 'premixed oxy-acetylene flame', whereas elsewhere (⁵) it is described more correctly as an oxygen-nitrogen-acetylene flame. The burner he long-pathlength carbonaceous flames (¹⁰). They also allow more sensitive molecular emission spectroscopy of sulphur in an air-hydrogen flame (¹¹), etc. We hope that this unfortunate correspondence will not distract attention from the main issue of our previous or previous preliminary communication on the separated nitrous oxide-acetylene flime.     

Applicability of Spectroscopic Methods to the Determination of Aluminium in Biological Samples

A comparative investigation was carried out of the suitability of atomic absorption spectrometry and of emission spectrography with hollow cathode and arc excitation sources for determination of aluminium in biological samples. The three methods give reliable results. Hollow cathode emission spectrography was found to be influenced to a lesser extent by matrix effects than the other two techniques. On the other hand atomic absorption spectrometry presents some remarkable advantages insofar rapidity of analysis and detection limits are concerned.     

IR-Spectral Study of 4′-Substituted Phenylthiolbenzoates in Solution

A doublet structure of the C=O stretching band in the IR-spectra of 4′-methoxy-, 4′-methyl-and 4′-cyanophenylthiolbenzoate is proved. The solvatochromic effect on the intensities of both components suggests an equilibrium between two conformers with different dihedral angle determined by the plains of the benzene rings. The choice of the studied compounds is influenced by the fact that they are structural fragments of liquid crystals. The characterization of their rotameric preference in solution provides additional information about the influence of the terminal groups on the conformational mobility of the phenylthiolbenzoate skeleton as well as on the polarizability of the molecule.     

Vibrational Spectroscopic Investigation and Theoretical Calculations of (E)-3-Phenyl-N-[4-(Phenyl-Amino) Quinazoline-7-yl] Acrylamide

ABSTRACT

Optimized geometrical structure and harmonic vibration frequencies of prior synthesized (E)-3-phenyl-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide were computed by ab initio HF and DFT/B3LYP methods using both 6-31G* and 6-311G** basis sets and the Moller–Plesset second-order perturbation (MP2) method merely at the 6-31G* level. The infrared (IR) spectrum of the title compound has been measured in the range of 400–4000 cm^?1. Complete vibrational assignments of the IR spectra were proposed. Moreover, the calculated wavenumbers of the title compound were compared with the experimental data. The correlation analyses indicate that good linearity relationships exist between the scaled theoretical vibration frequencies and the experimental values. Additionally, the atoms in molecules (AIM) method was applied to explore the possible intramolecular interactions in the title compound.     

Hydrogen Bond and 19F NMR Chemical Shift Akisotropy in Apatite

Abstract

The fluoroapatite minerals, Ca₅-F(PO₄)₃ usually contain some hydroxyis, instead of fluorine. From infrared spectra it was concluded, that there are weak hydrogen bonds OH … F along apatite hexagonal axis¹. In order to receive more detailed information about the character of F^?and OH^?bonds with the nearest atoms in apatites we studied the nuclear magnetic resonance (NMR) spectra of protons and fluorines in natural apatite single crystal, in which approximately 15% of fluorines is substituted by hydroxyis.     

Study of the Proton Magnetic Resonance of Methoxy-Tamoxifen Towards Ortho-Substitution

The objective of the work was to study the proton magnetic resonance of derivatives of methoxytamoxifen towards ortho substitution of a trialkylstannyl-moiety and iodine. Since Iodo-methoxytamoxifen was specially needed for further biological studies in the detection and characterisation of breast tumors, it was necessary to be certain of the position of substitution (i.e. ortho to the amino ether).     

Embryo viability indexing using Raman spectroscopy of spent culture media

ABSTRACT

Embryo viability quantification is an important topic for in vitro fertilization researchers. This study suggests Raman spectroscopy as a candidate method to find an objective measure of embryo viability. Raman spectra of 31 spent embryo culture samples (16 nonpregnant, 15 pregnant) from 31 patients were analyzed with band component analysis. The band area ratio of 902 to 943 cm^?1 was found to be the most discriminatory. These bands are related to glutamine, glycine, proline, aspartic acid, and valine. According to the pregnancy outcome the sensitivity and specificity of Raman analysis were found to be 93% and 77%, respectively.