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5.551 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Anion Resonances of para-Benzoquinone Probed by Frequency-Resolved Photoelectron Imaging

24.10.2014 | Christopher W. West; James N. Bull; Erkki Antonkov; Jan R. R. Verlet, Journal of Physical Chemistry A, 2014

The resonant attachment of a free electron to a closed shell neutral molecule and the interplay between the following electron detachment and electronic relaxation channels represents a fundamental but common process throughout chemical and biochemical systems. The new methodology of anion ...

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On the Participation of Photoinduced N–H Bond Fission in Aqueous Adenine at 266 and 220 nm: A Combined Ultrafast Transient Electronic and Vibrational Absorption Spectroscopy Study

24.10.2014 | Gareth M. Roberts; Hugo J. B. Marroux; Michael P. Grubb; Michael N. R. Ashfold; Andrew J. Orr-Ewing, Journal of Physical Chemistry A, 2014

A combination of ultrafast transient electronic absorption spectroscopy (TEAS) and transient vibrational absorption spectroscopy (TVAS) is used to investigate whether photoinduced N–H bond fission, mediated by a dissociative 1πσ* state, is active in aqueous adenine (Ade) at 266 and 220 nm. In ...

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Bond Angles around a Tetravalent Atom

24.10.2014 | Robert K. Bohn; Wesley D. Allen, Journal of Physical Chemistry A, 2014

Relationships among the six bond angles about a central tetravalent atom depend on symmetry, ranging from the most symmetrical Td point group to the least symmetrical C1 point group having only the identity element. Exact relationships are derived here in two ways: (1) a purely algebraic ...

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Pulse Radiolysis Studies of 3,5-Dimethyl Pyrazole Derivatives of Selenoethers

24.10.2014 | Atanu Barik; Beena G. Singh; Asmita Sharma; Vimal K. Jain; K. Indira Priyadarsini, Journal of Physical Chemistry A, 2014

One electron redox reaction of two asymmetric 3,5-dimethyl pyrazole derivatives of selenoethers attached to ethanoic acid (DPSeEA) and propionic acid (DPSePA) were studied by pulse radiolysis technique using transient absorption detection. The reaction of the hydroxyl (•OH) radical with DPSeEA or ...

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Guided Ion Beam Studies of the Collision-Induced Dissociation of CuOH+(H2O)n (n = 1–4): Comprehensive Thermodynamic Data for Copper Ion Hydration

24.10.2014 | Andrew F. Sweeney; P. B. Armentrout, Journal of Physical Chemistry A, 2014

Threshold collision-induced dissociation (TCID) using a guided ion beam tandem mass spectrometer is performed on CuOH+(H2O)n where n = 1–4. The primary dissociation pathway for the n = 2–4 reactants consists of loss of a single water molecule followed by the sequential loss of additional water ...

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Photoelectron−Photofragment Coincidence Studies of the tert-Butoxide Anion (CH3)3CO–, the Carbanion Isomer (CH3)2CH2COH–, and Corresponding Radicals

23.10.2014 | Ben B. Shen; Berwyck L. J. Poad; Robert E. Continetti, Journal of Physical Chemistry A, 2014

A study of the photodetachment and dissociative photodetachment (DPD) of the C4H9O– isomers tert-butoxide, (CH3)3CO–, and the α-hydroxy carbanion (CH3)2C(CH2)OH– is reported. Photoelectron–photofragment coincidence spectroscopy was used to study these anions at 387, 537, and 600 nm. Supported by ...

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Most Probable Distance between the Nucleus and HOMO Electron: The Latent Meaning of Atomic Radius from the Product of Chemical Hardness and Polarizability

23.10.2014 | Paweł Szarek; Wojciech Grochala, Journal of Physical Chemistry A, 2014

The simple relationship between size of an atom, the Pearson hardness, and electronic polarizability is described. The estimated atomic radius correlates well with experimental as well as theoretical covalent radii reported in the literature. Furthermore, the direct connection of atomic radius to ...

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Reaction Rate Constant of CH2O + H = HCO + H2 Revisited: A Combined Study of Direct Shock Tube Measurement and Transition State Theory Calculation

23.10.2014 | Shengkai Wang; Enoch E. Dames; David F. Davidson; Ronald K. Hanson, Journal of Physical Chemistry A, 2014

The rate constant of the H-abstraction reaction of formaldehyde (CH2O) by hydrogen atoms (H), CH2O + H = H2 + HCO, has been studied behind reflected shock waves with use of a sensitive mid-IR laser absorption diagnostic for CO, over temperatures of 1304–2006 K and at pressures near 1 atm. C2H5I ...

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Self-Analysis of Coherent Oscillations in Time-Resolved Optical Signals

22.10.2014 | Dassia Egorova, Journal of Physical Chemistry A, 2014

The specific origin of oscillations in time-resolved optical signals, in particular, for complex systems with nontrivial interstate couplings and nonseparable electron–nuclear motion, is often difficult to assign. Here, we show that coherent oscillations in two-dimensional photon-echo are capable ...

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Bimolecular Recombination Reactions: K-Adiabatic and K-Active Forms of RRKM Theory, Nonstatistical Aspects, Low-Pressure Rates, and Time-Dependent Survival Probabilities with Application to Ozone. 2

22.10.2014 | Nima Ghaderi; R. A. Marcus, Journal of Physical Chemistry A, 2014

We consider for bimolecular recombination reactions the K-adiabatic versus the K-active forms of RRKM theory, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. When that product is approximately a prolate symmetric top, ...

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