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8.419 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2′-Hydroxy-5′-methylphenyl)benzotriazole

18.08.2017 | Shiela Pijeau; Donneille Foster; Edward G. Hohenstein, Journal of Physical Chemistry A, 2017

A large number of common photostabilizers are based on the 2-(2′-hydroxyphenyl)benzotriazole structure. One common example is 2-(2′-hydroxy-5′-methylphenyl)benzotriazole, or TINUVIN-P. The excited-state dynamics of this molecule have been extensively characterized by ultrafast spectroscopies. ...

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Theoretical Prediction of Si2–Si33 Absorption Spectra

17.08.2017 | Li-Zhen Zhao; Wen-Cai Lu; Wei Qin; Qing-Jun Zang; K. M. Ho; C. Z. Wang, Journal of Physical Chemistry A, 2017

The optical absorption spectra of Si2–Si33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared ...

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A Combined Theoretical and Experimental Study of Sarin (GB) Decomposition at High Temperatures

15.08.2017 | Xiao Shan; Jack C. Vincent; Sue Kirkpatrick; Maurice D. Walker; Mark R. Sambrook; David C. Clary, Journal of Physical Chemistry A, 2017

Theoretical and experimental results are presented for the pyrolytic decomposition of the nerve agent sarin (GB) in the gas phase. High-level quantum chemistry calculations are performed together with a semiclassical transition-state theory for describing quantum mechanical tunneling. The ...

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Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Oxygen with Molecular Nitrogen

11.08.2017 | F. Esposito; I. Armenise, Journal of Physical Chemistry A, 2017

We report the results of detailed calculations of reactive, inelastic, and dissociative processes in collisions of atomic oxygen with molecular nitrogen in their respective electronic ground states. Cross sections are calculated as a function of collision energy in the range 0.001–10 eV, ...

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Quantum Melting and Isotope Effects from Diffusion Monte Carlo Studies of p-H2 Clusters

11.08.2017 | Joel D. Mallory; Vladimir A. Mandelshtam, Journal of Physical Chemistry A, 2017

We present a rigorous characterization of the ground state structures of p-H2 clusters and their isotopologues using diffusion Monte Carlo combined with the inherent structures analysis. For the N = 19 cluster we explore the effect of “quantum melting” by quantifying the contributions of local ...

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Oxazine Ring-Related Vibrational Modes of Benzoxazine Monomers Using Fully Aromatically Substituted, Deuterated, 15N Isotope Exchanged, and Oxazine-Ring-Substituted Compounds and Theoretical Calculations

11.08.2017 | Lu Han; Daniela Iguchi; Phwey Gil; Tyler R. Heyl; Victoria M. Sedwick; Carlos R. Arza; Seishi Ohashi; Daniel J. Lack ..., Journal of Physical Chemistry A, 2017

Polymerization of benzoxazine resins is indicated by the disappearance of a 960–900 cm–1 band in infrared spectroscopy (IR). Historically, this band was assigned to the C–H out-of-plane bending of the benzene to which the oxazine ring is attached. This study shows that this band is a mixture of ...

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Oxygen-18 Isotopic Studies of HOOO and DOOO

11.08.2017 | Lou Barreau; Oscar Martinez, Jr.; Kyle N. Crabtree; Caroline C. Womack; John F. Stanton; Michael C. McCarthy, Journal of Physical Chemistry A, 2017

Owing to questions that still persist regarding the length of the O–H and central O–O bond, and large-amplitude torsional motion of trans hydridotrioxygen HOOO, a weakly bound complex between OH and O2, new 18O isotopic measurements of HOOO and DOOO were undertaken using Fourier transform ...

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Five Electronic State Beyond Born–Oppenheimer Equations and Their Applications to Nitrate and Benzene Radical Cation

10.08.2017 | Soumya Mukherjee; Bijit Mukherjee; Satrajit Adhikari, Journal of Physical Chemistry A, 2017

We present explicit form of Adiabatic to Diabatic Transformation (ADT) equations and expressions of non-adiabatic coupling terms (NACTs) for a coupled five-state electronic manifold in terms of ADT angles between electronic wave functions. ADT matrices eliminate the numerical instability arising ...

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X-ray Absorption Spectroscopy of Aliphatic Organic Sulfides

10.08.2017 | Julien J. H. Cotelesage; Monica Barney; Linda Vogt; Ingrid J. Pickering; Graham N. George, Journal of Physical Chemistry A, 2017

Organic sulfides, sometimes called thioethers, are important in a variety of materials with diverse roles in biology and the environment. They also contribute a significant proportion of the sulfur in fossil fuels. We have studied a range of aliphatic sulfides using a combination of sulfur K-edge ...

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Solid–Solid Phase Transitions and tert-Butyl and Methyl Group Rotation in an Organic Solid: X-ray Diffractometry, Differential Scanning Calorimetry, and Solid-State 1H Nuclear Spin Relaxation

09.08.2017 | Peter A. Beckmann; Andrew R. McGhie; Arnold L. Rheingold; Gilbert J. Sloan; Steven T. Szewczyk, Journal of Physical Chemistry A, 2017

Using solid-state 1H nuclear magnetic resonance (NMR) spin–lattice relaxation experiments, we have investigated the effects of several solid–solid phase transitions on tert-butyl and methyl group rotation in solid 1,3,5-tri-tert-butylbenzene. The goal is to relate the dynamics of the tert-butyl ...

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