Calculating the tetrahedral bond angle using spherical polars and the dot product

A proof using the methane tetrahedroid bond angle can be obtained by using spherical polar coordinates to calculate the Cartesian coordinates of the hydrogen atoms, then using the dot product of vectors.

A hydrogen-1 nuclear magnetic resonance, mass spectral and extended Hückel study of some olefin complexes of rhodium(I) and iridium(I) and the crystal and molecular structure of η4-2,4-dimethylpenta-1,4-diene(η5-formylcyclopentadienyl)rhodium(I)

A 1H NMR study of monosubstituted η-cyclopentadienyl-rhodium(I) complexes of type LLRh(C5H4X) and -iridium(I) complexes of type L2Ir(C5H4X) (L = ethene, LL = 1,3- or 1,5-diolefin; X = C(C6H5)3, CHO, or COOCH3) has been carried out. For complexes of both metals in which the neutral ligand is ethene or a non-conjugated diolefin the NMR spectra of the cyclopentadienyl protons are unusual in that H(2), H(5) resonate to high field either at room temperature or below. The corresponding NMR spectra for the cyclopentadienyl ring protons of complexes where the neutral ligand is a conjugated diene are, with one exception, normal. A single crystal X-ray structural analysis of (η4-2,4-dimethylpenta-1,4-diene)(η5-formylcyclopentadienyl)rhodium(I) (which exhibits an abnormal 1H NMR spectrum) reveals substantial localisation of electron density in the C(3)C(4) Cp ring bond (1.283(33) Å) which may be consistent with a contribution from an ‘allyl-ene’ rotamer to the ring—metal bonding scheme. An extended Hückel calculation with self consistent charge iteration was performed on this complex. The results predict a greater Mulliken overlap population for the C(3)C(4) bond in the cyclopentadienyl ring and show that the localisation is dependent on both the Cp ring substituent and the nature of the diolefin. The mass spectral fragmentation patterns of some representative diene complexes of iridium(I) and rhodium(I) are presented.

Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 2): a first-principles molecular dynamics study

We have investigated the chemisorption of CH3D and CD3H on Pt{11 0}-(1 2) by performing first-principles molecular dynamics simulations of the recombinative desorption of CH3D (from adsorbed methyl and deuterium) and of CD3H (from adsorbed trideuteromethyl and hydrogen). Vibrational analysis of the symmetry adapted internal coordinates of the desorbing molecules shows that excitation of the single C– D (C–H) bond in the parent molecule is strongly correlated with energy excess in the reaction coordinate. The results of the molecular dynamics simulations are consistent with observed mode- and bond-specific reactivity measurements for chemisorption of methane and its isotopomers on platinum and nickel surfaces.

Effect of Cement Type, Relining Procedure, and Length of Cementation on Pull-out Bond Strength of Fiber Posts

Introduction: As opposed to the cementation metal posts, the cementation of fiber posts has several details that can significantly influence the success of post retention. This study evaluated the effect of the relining procedure, the cement type, and the luted length of the post on fiber posts retention. Methods: One hundred eighty bovine incisors were selected to assess post retention; after endodontic treatment, the canals were flared with diamonds burs. Post holes were prepared in lengths of 5, 7.5, and 10 mm; the fiber posts were relined with composite resin and luted with RelyX ARC, RelyX Unicem, or RelyX Luting 2. All cements are manufactured by 3M ESPE (St. Paul, MN). Samples were subjected to a pull-out bond strength test in a universal testing machine; the results (N) were submitted to a three-way analysis of variance and the Tukey post hoc test (alpha = 0.05). Results: The improvement of post retention occurred with the increase of the post length luted into the root canal; the relining procedure improved the pull-out bond strength. RelyX Unicem and RelyX ARC showed similar values of retention, both showing higher values than RelyX Luting 2. Conclusion: Post length, the reining procedure, and the cement type are all important factors for improving the retention of fiber posts. (J Endod 2010;36:1543-1546)

Effect of dental surface treatment with Nd:YAG and Er:YAG lasers on bond strength of resin composite to recently bleached enamel

The aim of this work is to evaluate the effect of surface treatment with Er:YAG and Nd:YAG lasers on resin composite bond strength to recently bleached enamel. In this study, 120 bovine incisors were distributed into two groups: group C: without bleaching treatment; group B: bleached with 35% hydrogen peroxide. Each group was divided into three subgroups: subgroup N: without laser treatment; subgroup Nd: irradiation with Nd:YAG laser; subgroup Er: irradiation with Er:YAG laser. The adhesive system (Adper Single Bond 2) was then applied and composite buildups were constructed with Filtek Supreme composite. The teeth were sectioned to obtain enamel-resin sticks (1 x 1 mm) and submitted to microtensile bond testing. The data were statistically analyzed by the ANOVA and Tukey tests. The bond strength values in the bleached control group (5.57 MPa) presented a significant difference in comparison to the group bleached and irradiated with Er:YAG laser (13.18 MPa) or Nd:YAG (25.67 MPa). The non-bleached control group presented mean values of 30.92 MPa, with statistical difference of all the others groups. The use of Nd:YAG and Er:YAG lasers on bleached specimens was able to improve the bond strengths of them.

Positronium-hydrogen-atom scattering in a five-state model

The scattering of orthopositronium (Ps) by hydrogen atoms has been investigated in a five-state coupled-channel model allowing for Ps(1s)H(2s,2p) and Ps(2s,2p)H(1s) excitations using a recently proposed electron-exchange model potential. The higher (n greater than or equal to 3) excitations and ionization of the Ps atom are calculated using the first Born approximation. Calculations are reported of scattering lengths, phase shifts. elastic, Ps and H excitation, and total cross sections. Remarkable correlations are observed between the S-wave Ps-H binding energy and the singlet scattering length, effective range, and resonance energy obtained in various model calculations. These correlations suggest that if a Ps-H dynamical model yields the correct result for one of these four observables, it is expected to lead to the correct result for the other three. The present model, which is constructed so as to reproduce the Ps-H resonance at 4.01 eV, automatically yields a Ps-H bound state at - 1.05 eV that compares well with the accurate value of - 1.067 eV. The model leads to a singlet scattering length of 3.72a(0) and effective range of 1.67a(0), whereas the correlations suggest the precise values of 3.50a(0) and 1.65a(0) for these observables, respectively. [S1050-2947(99)07703-3].

Effect of electron exchange in positronium-hydrogen scattering

The elastic and inelastic scattering of ortho-positronium (Ps) by the hydrogen atom have been investigated using a three-Ps-state close-coupling approximation. The higher (n greater than or equal to 3) excitations and ionization of the Ps atom are treated within the framework of the Born approximation. In both cases the effect of electron exchange has been included by a parameter-free nonlocal model potential derived from an antisymmetrization of the wavefunction followed by the removal of nonorthogonality. Calculations are reported of scattering lengths,phase shifts, and of elastic, Ps excitation, and total cross sections. The trend of present target elastic total cross section agrees qualitatively with available experimental results on Ps-impact scattering.

Parameters describing the H bond in DNA

We analyze the parameters present in the Morse potential and van Zandt potential to describe the hydrogen bonds in DNA using the quasicontinuum model applied to the low-frequency vibrational modes. © 1991 The American Physical Society.

Adhesion between fiber post and root dentin: evaluation of post surface conditioning for bond strength improvement.

The aim of this paper was to evaluate two surface conditioning methods associated with the application of adhesive on the post surface for improving the bond to resin cement. Sixty single-rooted bovine teeth were sectioned at 16 mm in length, prepared (9 mm depth), embedded in a PVC cylinder using acrylic resin, and allocated into 3 groups (N.=20) according to post surface treatment: cleaning with ethanol (control group); etching with hydrogen peroxide; etching with hydrofluoric acid. Ten posts for each group were silanized and other 10 posts were silanized and received an adhesive agent. The posts were cemented with self-adhesive resin cement (RelyX U100 resin cement). All teeth were sectioned perpendicularly to the long axis (2 mm thickness per slice), submitted to push out bond strength testing and the type of failure was recorded. The obtained data were submitted to two-way ANOVA and Turkey's test, with the level of significance set at 5%. Neither the hydrofluoric acid or hydrogen peroxide post surface treatment, nor the adhesive application, had an influence on bond strength values. The main type of failure was adhesive between cement and dentin. Etching and the application of an adhesive on the post surface did not presented a significant influence on the bond strength results for the fiber post resin cement-root dentin assembly. The cement appears to adhere very well to the fiber post surface rather than the dentin surface.

Influence of the hybrid layer thickness and resin tag length on microtensile bond strength.

The purpose of this study was to evaluate the correlation between the hybrid layer thickness/resin tag length and the microtensile bond strength of conventional two-step adhesive system, when applied to healthy dentinal tissue. After performing the restorative adhesive procedures and tooth extractions, ten specimens were sectioned in the mesiodistal direction. One section was used for microscopic analysis of the resin tag lengths and the hybrid layer thickness, while the other was used for the microtensile bond strength test (0.5 mm/min). The fractured surface was classified according to the fracture pattern, under a stereoscopic microscope at 40x magnification. Data obtained were submitted to analysis using one-way ANOVA and Pearson's Correlation test (alpha=0.05). The means corresponding to the hybrid layer thickness, resin tag lengths and the microtensile test were 2.68 microm, 6.43 microm and 16.23 MPa, respectively. There was no correlation between the means of the values obtained for the microtensile test, and those presented by the hybrid layer (r2=0.40, p>0.05) and resin tags (r2=0.21, p>0.05). The microtensile bond strength of the conventional two-step adhesive system Adper Single Bond 2 did not depend on the thickness of the hybrid layer and length of resin tags.

Hydrogen bonding donation of N-methylformamide with dimethylsulfoxide and water

20% N-methylformamide (NMF) mixtures with water and with dimethylsulfoxide (DMSO) have been studied. A comparison between the hydrogen bonding (H-bond) donation of N-methylformamide with both solvents in the mixtures is presented. Results of radial distribution functions, pair distribution energies, molecular dipole moment correlation, and geometry of the H-bonded species in each case are shown. The results indicate that the NMF-solvent H-bond is significantly stronger with DMSO than with water. The solvation shell is best organized in the DMSO mixture than in the aqueous one. © 2013 Elsevier B.V. All rights reserved.

Effect of Dental Surface Treatment with Nd:YAG and Er:YAG Lasers on Bond Strength to Recently Bleached Dentin

The objective of this study was to evaluate the effect of surface treatment with Er:YAG and Nd:YAG lasers on resin composite bond strength to recently bleached dentin. A total of 120 bovine incisors were distributed into two groups: C- without bleaching; and B- bleached with 35% hydrogen peroxide. Each group was divided into three subgroups: N- without laser treatment; Nd- Nd:YAG laser irradiation; and Er- Er:YAG laser irradiation. The adhesive system (Adper Single Bond 2) was applied and composite build-ups were constructed with Filtek Supreme (3M/ESPE). The teeth were sectioned to obtain dentin-resin sticks (1x1mm(2)) and tested by microtensile bond testing. The bond strength values in group B, subgroup N (16.1 +/- 3.5MPa) presented no significant difference compared with group B, subgroup Er (14.7 +/- 6.1MPa). Group C, subgroup N (26.8 +/- 7.4MPa) presented no significant difference compared with group B, subgroup Nd (28.8 +/- 5.6MPa). Group C, subgroup Nd (36.1 +/- 7.9MPa) presented a significant increase in bond strength compared with the other groups. The Er:YAG laser did not influence the bond strength of bleached specimens, and the use of the Nd:YAG laser on bleached specimens was able to reverse the immediate effects of bleaching, obtaining bond strength values similar to those of the control group.

Spectrophotometric evaluation of dental bleaching under orthodontic bracket in enamel and dentin

Aware of the diffusion capacity of bleaching in the dental tissues, many orthodontists are subjecting their patients to dental bleaching during orthodontic treatment for esthetic purposes or to anticipate the exchange of esthetic restorations after the orthodontic treatment. For this purpose specific products have been developed in pre-loaded whitening trays designed to fit over and around brackets and wires, with clinical efficacy proven. Objective: The objective of this study was to evaluate, through spectrophotometric reflectance, the effectiveness of dental bleaching under orthodontic bracket. Material and Methods: Thirty-two bovine incisors crown blocks of 8 mm x 8 mm height lengths were used. Staining of tooth blocks with black tea was performed for six days. They were distributed randomly into 4 groups (1-home bleaching with bracket, 2- home bleaching without bracket, 3- office bleaching with bracket, 4 office bleaching without bracket). The color evaluation was performed (CIE L * a * b *) using color reflectance spectrophotometer. Metal brackets were bonded in groups 1 and 3. The groups 1 and 2 samples were subjected to the carbamide peroxide at 15%, 4 hours daily for 21 days. Groups 3 and 4 were subjected to 3 in-office bleaching treatment sessions, hydrogen peroxide 38%. After removal of the brackets, the second color evaluation was performed in tooth block, difference between the area under the bracket and around it, and after 7 days to verified color stability. Data analysis was performed using the paired t-test and two-way variance analysis and Tukey’s. Results: The home bleaching technique proved to be more effective compared to the office bleaching. There was a significant difference between the margin and center color values of the specimens that were subjected to bracket bonding. Conclusions: The bracket bond presence affected the effectiveness of both the home and office bleaching treatments.

Push-out bond strengths of different dental cements used to cement glass fiber posts

Statement of problem: Since the introduction of glass fiber posts, irreversible vertical root fractures have become a rare occurrence; however, adhesive failure has become the primary failure mode. Purpose: The purpose of this study was to evaluate the push-out bond strength of glass fiber posts cemented with different luting agents on 3 segments of the root. Material and methods: Eighty human maxillary canines with similar root lengths were randomly divided into 8 groups (n=10) according to the cement assessed (Rely X luting, Luting and Lining, Ketac Cem, Rely X ARC, Biscem, Duo-link, Rely X U100, and Variolink II). After standardized post space preparation, the root dentin was pretreated for dualpolymerizing resin cements and untreated for the other cements. The mixed luting cement paste was inserted into post spaces with a spiral file and applied to the post surface that was seated into the canal. After 7 days, the teeth were sectioned perpendicular to their long axis into 1-mm-thick sections. The push-out test was performed at a speed of 0.5 mm/min until extrusion of the post occurred. The results were evaluated by 2-way ANOVA and the all pairwise multiple comparison procedures (Tukey test) (?=.05). Results: ANOVA showed that the type of interaction between cement and root location significantly influenced the push-out strength (P<.05). The highest push-out strength results with root location were obtained with Luting and Lining (S3) (19.5 ±4.9 MPa), Ketac Cem (S2) (18.6 ±5.5 MPa), and Luting and Lining (S1) (18.0 ±7.6 MPa). The lowest mean values were recorded with Variolink II (S1) (4.6 ±4.0 MPa), Variolink II (S2) (1.6 ±1.5 MPa), and Rely X ARC (S3) (0.9 ±1.1 MPa). Conclusions: Self-adhesive cements and glass ionomer cements showed significantly higher values compared to dual-polymerizing resin cements. In all root segments, dual-polymerizing resin cements provided significantly lower bond strength. Significant differences among root segments were found only for Duo-link cement.

Variational Monte Carlo study of the hydrogen electronic structure at ultra-high pressure

Die causa finalis der vorliegenden Arbeit ist das Verständnis des Phasendiagramms von Wasserstoff bei ultrahohen Drücken, welche von nichtleitendem H2 bis hin zu metallischem H reichen. Da die Voraussetzungen für ultrahohen Druck im Labor schwer zu schaffen sind, bilden Computersimulationen ein wichtiges alternatives Untersuchungsinstrument. Allerdings sind solche Berechnungen eine große Herausforderung. Eines der größten Probleme ist die genaue Auswertung des Born-Oppenheimer Potentials, welches sowohl für die nichtleitende als auch für die metallische Phase geeignet sein muss. Außerdem muss es die starken Korrelationen berücksichtigen, die durch die kovalenten H2 Bindungen und die eventuellen Phasenübergänge hervorgerufen werden. Auf dieses Problem haben unsere Anstrengungen abgezielt. Im Kontext von Variationellem Monte Carlo (VMC) ist die Shadow Wave Function (SWF) eine sehr vielversprechende Option. Aufgrund ihrer Flexibilität sowohl lokalisierte als auch delokalisierte Systeme zu beschreiben sowie ihrer Fähigkeit Korrelationen hoher Ordnung zu berücksichtigen, ist sie ein idealer Kandidat für unsere Zwecke. Unglücklicherweise bringt ihre Formulierung ein Vorzeichenproblem mit sich, was die Anwendbarkeit limitiert. Nichtsdestotrotz ist es möglich diese Schwierigkeit zu umgehen indem man die Knotenstruktur a priori festlegt. Durch diesen Formalismus waren wir in der Lage die Beschreibung der Elektronenstruktur von Wasserstoff signifikant zu verbessern, was eine sehr vielversprechende Perspektive bietet. Während dieser Forschung haben wir also die Natur des Vorzeichenproblems untersucht, das sich auf die SWF auswirkt, und dabei ein tieferes Verständnis seines Ursprungs erlangt. Die vorliegende Arbeit ist in vier Kapitel unterteilt. Das erste Kapitel führt VMC und die SWF mit besonderer Ausrichtung auf fermionische Systeme ein. Kapitel 2 skizziert die Literatur über das Phasendiagramm von Wasserstoff bei ultrahohem Druck. Das dritte Kapitel präsentiert die Implementierungen unseres VMC Programms und die erhaltenen Ergebnisse. Zum Abschluss fasst Kapitel 4 unsere Bestrebungen zur Lösung des zur SWF zugehörigen Vorzeichenproblems zusammen.