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5.042 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Effects of Translational and Vibrational Excitation on the Reaction of HOD+ with C2H2 and C2D2: Mode- and Bond-Specific Effects in Exoergic Proton Transfer

11.04.2014 | David M. Bell; Collin R. Howder; Scott L. Anderson, Journal of Physical Chemistry A, 2014

Reactions of mode-selectively excited HOD+ with C2H2 and C2D2 were studied over the center-of-mass collision energy (Ecol) range from 0.15 to 2.9 eV. HOD+ was prepared in each of its fundamental vibrational states: ground state (000), bend (010), OD stretch (100), and the OH stretch (001). Charge ...

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Experimental Study of the Competitive Adsorption of HNO3 and H2O on Surfaces by Using Brewster Angle Cavity Ring-Down Spectroscopy in the 295–345 nm Region

11.04.2014 | Juan Du; Robert G. Keesee; Lei Zhu, Journal of Physical Chemistry A, 2014

The competitive adsorption of HNO3 and H2O from the gas phase onto fused silica surfaces is investigated. Brewster angle cavity ring-down spectroscopy is used to measure absorption of a laser probe beam by the HNO3/H2O coadsorbed on fused silica surfaces as a function of the mixture pressure. The ...

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Structural and Electronic Properties of TMn[(BN)3H6]m Complexes with TM = Co (n, m = 1–3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1–3)

11.04.2014 | F. Aguilera-Granja; R. H. Aguilera-del-Toro; A. Vega; L. C. Balbás, Journal of Physical Chemistry A, 2014

Using the density functional method with the generalized gradient approximation for the exchange and correlation, we investigated the geometrical and electronic properties of free-standing complexes of Con clusters combined with hydrogen-saturated boron–nitrogen (BN) rings [(BN)3H6]m. The Co ...

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Comparative Study on the Properties of Hydration Water of Na- and K-Halide Ions by Raman OH/OD-stretching Spectroscopy and Dielectric Relaxation Data

11.04.2014 | Yuichiro Okazaki; Tetsuo Taniuchi; George Mogami; Nobuyuki Matubayasi; Makoto Suzuki, Journal of Physical Chemistry A, 2014

Properties of hypermobile water (HMW) were studied by Raman OH-stretching spectroscopy. Hydration water properties measured by Raman OH-stretching spectra of NaX/KX (X: Cl, Br, I) solutions (0.05–0.2 M) were comparatively analyzed with the data by dielectric relaxation spectroscopy (DRS), NMR, ...

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Density Functional Theoretical Modeling, Electrostatic Surface Potential and Surface Enhanced Raman Spectroscopic Studies on Biosynthesized Silver Nanoparticles: Observation of 400 pM Sensitivity to Explosives

11.04.2014 | Sanchita Sil; Deepika Chaturvedi; Keerthi B. Krishnappa; Srividya Kumar; S. N. Asthana; Siva Umapathy, Journal of Physical Chemistry A, 2014

Interaction of adsorbate on charged surfaces, orientation of the analyte on the surface, and surface enhancement aspects have been studied. These aspects have been explored in details to explain the surface-enhanced Raman spectroscopic (SERS) spectra of ...

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Circular Dichroism Spectra of Uridine Derivatives: ChiraSac Study

11.04.2014 | Tomoo Miyahara; Hiroshi Nakatsuji; Takehiko Wada, Journal of Physical Chemistry A, 2014

The experimental circular dichroism (CD) spectra of uridine and NH2-uridine that were different in the intensity and shape were studied in the light of the ChiraSac method. The theoretical CD spectra at several different conformations using the symmetry-adapted-cluster configuration-interaction ...

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Cross Sections for Positron Impact with 2,2,4-Trimethylpentane

11.04.2014 | Luca Chiari; Antonio Zecca; Francisco Blanco; Gustavo García; Michael V. Perkins; Stephen J. Buckman; Michael J. Brunger, Journal of Physical Chemistry A, 2014

2,2,4-Trimethylpentane (C8H18), a hydrocarbon produced all over the world on a large scale in the processing of crude oil, has long been known and used in the energy sector. It has also recently attracted the attention of the radiation physics and chemistry community, owing to its applications in ...

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Investigating the Synthesis of Ligated Metal Clusters in Solution Using a Flow Reactor and Electrospray Ionization Mass Spectrometry

11.04.2014 | Astrid Olivares; Julia Laskin; Grant E. Johnson, Journal of Physical Chemistry A, 2014

The scalable synthesis of ligated subnanometer metal clusters containing an exact number of atoms is of interest due to the highly size-dependent catalytic, electronic, and optical properties of these species. While significant research has been conducted on the batch preparation of clusters ...

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Electronic Spectroscopy of 1-(Phenylethynyl)naphthalene

10.04.2014 | Philipp Constantinidis; Melanie Lang; Jörg Herterich; Ingo Fischer; Johannes Auerswald; Anke Krueger, Journal of Physical Chemistry A, 2014

Recently 1-(phenylethynyl)naphthalene (1-PEN) was suggested to be the primary dimerization product of phenylpropargyl radicals and therefore an important polycyclic hydrocarbon in combustion processes. Here we describe a spectroscopic investigation of a genuine 1-PEN sample by several ...

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Isomer-Specific Product Detection of Gas-Phase Xylyl Radical Rearrangement and Decomposition Using VUV Synchrotron Photoionization

10.04.2014 | Patrick Hemberger; Adam J. Trevitt; Thomas Gerber; Edward Ross; Gabriel da Silva, Journal of Physical Chemistry A, 2014

Xylyl radicals are intermediates in combustion processes since their parent molecules, xylenes, are present as fuel additives. In this study we report on the photoelectron spectra of the three isomeric xylyl radicals and the subsequent decomposition reactions of the o-xylyl radical, generated in ...

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