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6.485 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

28.08.2015 | Sebastian Mai; Philipp Marquetand; Leticia González, Journal of Physical Chemistry A, 2015

Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-ζ quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-thiouracil after ...

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Vis-Near-IR Spectroscopic and Time-Dependent DFT Study of Reduced Singly Bonded C60 Species

28.08.2015 | Wei-Wei Yang; Zong-Jun Li; Shu-Hui Li; Xiang Gao, Journal of Physical Chemistry A, 2015

Reduced fullerenes and fullerene derivatives exhibit intense absorptions in the vis-near-IR (vis-NIR) region. The absorptions are sensitive toward the addition pattern, number of addends, and oxidation state of the fullerene species and are used as an important benchmark for identifying anionic ...

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Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation

28.08.2015 | Sergei Manzhos; Tucker Carrington; Laura Laverdure; Nicholas Mosey, Journal of Physical Chemistry A, 2015

The anharmonic vibrational spectrum of UF6 is computed in full dimensionality directly from ab initio data, i.e., bypassing the construction of a potential energy surface (PES). The vibrational Schrödinger equation is solved by fitting parameters of an adaptable basis using a modified version of ...

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Photocatalytic Properties of TiO2: Evidence of the Key Role of Surface Active Sites in Water Oxidation

28.08.2015 | Tadeusz Bak; Wenxian Li; Janusz Nowotny; Armand J. Atanacio; Joel Davis, Journal of Physical Chemistry A, 2015

Photocatalytic activity of oxide semiconductors is commonly considered in terms of the effect of the band gap on the light-induced performance. The present work considers a combined effect of several key performance-related properties (KPPs) on photocatalytic activity of TiO2 (rutile), including ...

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Computational Study of Competition between Direct Abstraction and Addition–Elimination in the Reaction of Cl Atoms with Propene

27.08.2015 | Balázs Hornung; Thomas J. Preston; Shubhrangshu Pandit; Jeremy N. Harvey; Andrew J. Orr-Ewing, Journal of Physical Chemistry A, 2015

Quasi-classical trajectory calculations on a newly constructed and full-dimensionality potential energy surface (PES) examine the dynamics of the reaction of Cl atoms with propene. The PES is an empirical valence bond (EVB) fit to high-level ab initio energies and incorporates deep potential ...

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Dielectric Investigation of Parylene D Thin Films: Relaxation and Conduction Mechanisms

25.08.2015 | M. Mokni; A. Kahouli; F. Jomni; J.-L. Garden; E. André; A. Sylvestre, Journal of Physical Chemistry A, 2015

Parylene is a generic name indicating a family of polymers with the basic chemical structure of poly-p-xylylene. Parylene N and Parylene C are the most popular for applications. Curiously, Parylene D (poly( dichloro-p-xylylene), (C8H6Cl2)) was forgotten for applications. This report is the ...

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Filament-Assisted Impulsive Raman Spectroscopy of Ozone and Nitrogen Oxides

25.08.2015 | Erin T. McCole Dlugosz; Reginald Fisher; Aleksey Filin; Dmitri A. Romanov; Johanan H. Odhner; Robert J. Levis, Journal of Physical Chemistry A, 2015

The filament-assisted impulsive Raman spectra of ozone, nitric oxide, and nitrogen dioxide are presented. The Raman response as a function of ozone concentration scales as N2, where N is the number of oscillators in the interaction region. The system described has a detection limit of ∼300 ppm ...

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Infrared Photodissociation Spectroscopy of the Ni(O2)n+ (n = 2–4) Cation Complexes

25.08.2015 | Caixia Wang; Jiwen Jian; Zhen Hua Li; Mohua Chen; Guanjun Wang; Mingfei Zhou, Journal of Physical Chemistry A, 2015

The infrared spectra of mass-selected Ni(O2)n+ (n = 2–4) and their argon-tagged complexes are measured by infrared photodissociation spectroscopy in the gas phase. The experimental spectra provide distinctive patterns allowing the determination of their geometric and electronic structures by ...

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Band Propagation, Scaling Laws, and Phase Transition in a Precipitate System. 2. Computational Study

24.08.2015 | Andrew Abi Mansour; Mazen Al-Ghoul, Journal of Physical Chemistry A, 2015

In this second paper, we introduce a chemical kinetic model that investigates the dynamics of the experimental Ni2+/NH3–OH– Liesegang system characterized by a pattern of β-nickel hydroxide bands led by a growing pulse of α-nickel hydroxide. The model is based on a system of reaction–diffusion ...

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Solvation-Dependent Latency of Photoacid Dissociation and Transient IR Signatures of Protonation Dynamics

24.08.2015 | Gül Bekçioğlu; Felix Hoffmann; Daniel Sebastiani, Journal of Physical Chemistry A, 2015

We elucidate the characteristic proton pathways and the transient infrared signatures of intermediate complexes during the first picoseconds of photoinduced protonation dynamics of a photoacid (N-methyl-6-hydroxyquinolinium) in aqueous solution from first-principles molecular dynamics ...

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