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8.023 Aktuelle Fachpublikationen in Journal of Physical Chemistry A


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The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces

17.02.2017 | Stuart Carter; Yimin Wang; Joel M. Bowman, Journal of Physical Chemistry A, 2017

The code MULTIMODE is used in its reaction path version, along with ab initio potential energy and dipole moment surfaces introduced earlier, to predict the infrared spectra of both trans and cis forms of HOCO at temperatures 296 and 15 K. All six fundamentals are isolated for each isomer and ...


Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters

17.02.2017 | Corrine A. Kumar; Arjun Saha; Krishnan Raghavachari, Journal of Physical Chemistry A, 2017

Transition metal sulfides (TMS) are being investigated with increased frequency because of their ability to efficiently catalyze the hydrogen evolution reaction. We have studied the trimetallic TMS cluster ions, Mo3S4–, W3S4–, and W3S3–, and probed their efficiency for bond activation and ...


Reversible Photoisomerization among Triplet Amino Naphthylnitrene, Triplet Diimine Biradical, and Indazole: Matrix-Isolation IR Spectra of 8-Amino-1-naphthylnitrene, 1,8-Naphthalenediimine, and 1,2-Dihydrobenz[cd]indazole

17.02.2017 | Takuya Okamura; Nobuyuki Akai; Munetaka Nakata, Journal of Physical Chemistry A, 2017

Reaction mechanisms of nitrene, one of the most famous biradicals, have been frequently studied, and many spectral data have been obtained so far. In the present study, the experimental IR spectra of triplet 8-amino-1-naphthylnitrene (3ANN), a triplet diimine biradical ...


In Silico Stark Effect: Determination of Excited-State Polarizabilities of Squaraine Dyes

17.02.2017 | L. Orian; R. Pilot; R. Bozio, Journal of Physical Chemistry A, 2017

The static electric polarizabilities (α) of a quadrupolar squaraine dye are investigated in silico, either as the excess polarizability, i.e., the change from the ground to the lowest excited state, Δα, or as those of the two states separately, depending on the approach. The polarizabilities are ...


Single-Molecule Fluorescence Spectroscopy of Perylene Diimide Dyes in a γ-Cyclodextrin Film: Manifestation of Photoinduced H-Atom Transfer via Higher Triplet (n, π*) Excited States

17.02.2017 | Masaaki Mitsui; Hiroki Fukui; Ryoya Takahashi; Yasushi Takakura; Toshinari Mizukami, Journal of Physical Chemistry A, 2017

Supramolecular complexation of γ-cyclodextrin (γ-CD) with N,N′-bis(2,6-dimethylphenyl)perylene-3,4,9,10-tetracarboxylic diimide (DMP-PDI) or N,N′-bis(2,6-dioctyl)perylene-3,4,9,10-tetracarboxylic diimide (C8-PDI) dye in an aqueous solution and in a γ-CD solid film were investigated via ensemble ...


Infrared Photodissociation Spectroscopy of Heterodinuclear Iron–Zinc and Cobalt–Zinc Carbonyl Cation Complexes

17.02.2017 | Hui Qu; Fanchen Kong; Guanjun Wang; Mingfei Zhou, Journal of Physical Chemistry A, 2017

Fe–Zn and Co–Zn heteronuclear carbonyl cation complexes are produced via a laser vaporization supersonic cluster source in the gas phase. The dinuclear FeZn(CO)5+ and CoZn(CO)7+ cation complexes are observed to be the most intense heterodinuclear carbonyl cation species in the mass spectra. The ...


Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

16.02.2017 | Spencer R. Pruitt; Casper Steinmann, Journal of Physical Chemistry A, 2017

The Claisen rearrangement of chorismate to prephenate is mapped across the entire reaction pathway using the fragment molecular orbital (FMO) method. Three basis sets (6-31G(d), cc-pVDZ, and pcseg-1) are studied to provide guidance toward obtaining high accuracy with the FMO method on such ...


Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations

16.02.2017 | Malte Döntgen; Kai Leonhard, Journal of Physical Chemistry A, 2017

Chemical activation of intermediates, such as hydrogen abstraction products, is emerging as a basis for a fully new reaction type: hot β-scission. While for thermally equilibrated intermediates chemical kinetics are typically orders of magnitude slower than relaxational kinetics, chemically ...


Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure

16.02.2017 | Brad A. Steele; Ivan I. Oleynik, Journal of Physical Chemistry A, 2017

Two new crystalline compounds, pentazole (N5H) and ammonium pentazolate (NH4)(N5), both featuring cyclo-N5– are discovered using a first-principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen binary phase diagram (NxHy, x ≥ y) at high pressures. Both crystals consist of ...


Ignition in an Atomistic Model of Hydrogen Oxidation

16.02.2017 | Mohammad Alaghemandi; Lucas B. Newcomb; Jason R. Green, Journal of Physical Chemistry A, 2017

Hydrogen is a potential substitute for fossil fuels that would reduce the combustive emission of carbon dioxide. However, the low ignition energy needed to initiate oxidation imposes constraints on the efficiency and safety of hydrogen-based technologies. Microscopic details of the combustion ...


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