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5.891 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Free Energy Map for the Co-Oligomerization of Formaldehyde and Ammonia

27.02.2015 | Jeremy Kua; Alyssa A. Rodriguez; Lily A. Marucci; Melissa M. Galloway; David O. De Haan, Journal of Physical Chemistry A, 2015

Density functional theory calculations, including Poisson–Boltzmann implicit solvent and free energy corrections, are applied to construct a free energy map of formaldehyde and ammonia co-oligomerization in aqueous solution at pH 7. The stepwise route to forming hexamethylenetetramine (HMTA), the ...

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Driven Molecular Dynamics Studies of the Shared Proton Motion in the H5O2+·Ar Cluster: The Effect of Argon Tagging and Deuteration on Vibrational Spectra

26.02.2015 | Martina Kaledin; Deborah T. Adedeji, Journal of Physical Chemistry A, 2015

We report IR spectra of H5O2+ and H5O2+·Ar and their deuterium isotopologues using ab initio molecular dynamics. The trajectories were propagated as microcanonical (NVE) ensembles at energies corresponding to temperatures 50 and 100 K. The potential energy surface is calculated on-the-fly at the ...

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Electronic Structure and Noncovalent Interactions within Ion–Radical Complexes of N-(2-Furylmethyl)aniline Molecular Ions

26.02.2015 | Wilmer E. Vallejo Narváez; Tomás Rocha-Rinza, Journal of Physical Chemistry A, 2015

We investigate the electronic structure and noncovalent interactions within cation–radical complexes that are relevant in the electron impact mass spectrometry of N-(2-furylmethyl)anilines, 4-R–C6H4–NH–CH2–C4H3O with (R = −H, −OCH3, −CH3, −F, −Cl, −Br). In particular, we consider the reactive ...

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Investigation of the Photochemical Reactivity of Soot Particles Derived from Biofuels Toward NO2. A Kinetic and Product Study

25.02.2015 | Manolis N. Romanías; Philippe Dagaut; Yuri Bedjanian; Auréa Andrade-Eiroa; Roya Shahla; Karafas S. Emmanouil; Vassil ..., Journal of Physical Chemistry A, 2015

In the current study, the heterogeneous reaction of NO2 with soot and biosoot surfaces was investigated in the dark and under illumination relevant to atmospheric conditions (JNO2 = 0.012 s–1). A flat-flame burner was used for preparation and collection of soot samples from premixed flames of ...

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Observation of Hydrogen Migration in Cyclohexane under an Intense Femtosecond Laser Field

24.02.2015 | Hua Wu; Shian Zhang; Jian Zhang; Yan Yang; Li Deng; Tianqing Jia; Zugeng Wang; Zhenrong Sun, Journal of Physical Chemistry A, 2015

We experimentally demonstrate hydrogen migration in photoionization and photofragmentation processes of cyclohexane (C6H12) under a near-infrared (800 nm) intense femtosecond laser field by the dc-slice imaging technique, and the observation of fragment ions CH3+, C2H5+, and C3H7+ can be regarded ...

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Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride

23.02.2015 | Thiemo Gerbich; Hans-Christian Schmitt; Ingo Fischer; Jens Petersen; Julian Albert; Roland Mitrić, Journal of Physical Chemistry A, 2015

We investigate the excited electronic states of 1,8-naphthalic anhydride (NDCA) and 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) by time- and frequency-resolved electronic spectroscopy in the gas phase using picosecond lasers and by femtosecond time-resolved transient absorption in ...

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A Quasiclassical Trajectory Study of the Reaction of H Atoms with O2(1Δg)

23.02.2015 | Péter Szabó; György Lendvay, Journal of Physical Chemistry A, 2015

The kinetic and dynamic characteristics of the reaction of H atoms with electronically excited O2 were studied using the quasiclassical trajectory (QCT) method and the potential energy surface of Li et al. (J. Chem. Phys. 2010, 133, 144306−144314). The reaction takes place via a deep potential ...

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Surface-Enhanced Nitrate Photolysis on Ice

23.02.2015 | Guillaume Marcotte; Patrick Marchand; Stéphanie Pronovost; Patrick Ayotte; Carine Laffon; Philippe Parent, Journal of Physical Chemistry A, 2015

Heterogeneous nitrate photolysis is the trigger for many chemical processes occurring in the polar boundary layer and is widely believed to occur in a quasi-liquid layer (QLL) at the surface of ice. The dipole-forbidden character of the electronic transition relevant to boundary layer atmospheric ...

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Ab Initio Molecular Dynamics Simulation Study of Dissociative Electron Attachment to Dialanine Conformers

20.02.2015 | Wen-Ling Feng; Shan Xi Tian, Journal of Physical Chemistry A, 2015

Dissociative electron attachment (DEA) processes of six low-lying conformers (1–6) of dialanine in the gas phase are investigated by using ab initio molecular dynamics simulations. The incoming electron is captured and primarily occupies the virtual molecular orbital π*, which is followed by the ...

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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

20.02.2015 | Jan-Michael Mewes; Zhi-Qiang You; Michael Wormit; Thomas Kriesche; John M. Herbert; Andreas Dreuw, Journal of Physical Chemistry A, 2015

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state ...

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