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4.026 Aktuelle Fachpublikationen in Journal of Physical Chemistry A
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Solvent Effect on the Stokes Shift and on the Nonfluorescent Decay of the Daidzein Molecular System
17.05.2013 | Yoelvis Orozco-Gonzalez; Carlos Bistafa; Sylvio Canuto, Journal of Physical Chemistry A, 2013
The flavonoids have been the target of several experimental works due to its influence in the human health as antioxidant elements. The fluorescence properties of these compounds have been widely studied due to the large Stokes shifts experimentally observed and the variety of processes that ...
Ab Initio Studies of the Structure and Spectroscopy of CHNMg Stoichiometry Molecules and van der Waals Complexes
17.05.2013 | Marcin Gronowski; Robert Kołos, Journal of Physical Chemistry A, 2013
A high-level ab initio study was conducted over the range of tetraatomic molecules containing H, C, N, and Mg. Potential energy surfaces were analyzed, leading, for selected molecules, to the optimization of their geometry in the lowest singlet and triplet excited states. Reliable ground ...
Simulating Ru L3-Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
17.05.2013 | Benjamin E. Van Kuiken; Marat Valiev; Stephanie L. Daifuku; Caitlin Bannan; Matthew L. Strader; Hana Cho; Nils Huse; ..., Journal of Physical Chemistry A, 2013
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for ...
Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments
17.05.2013 | Wei Zhao; Anqi He; Yizhuang Xu, Journal of Physical Chemistry A, 2013
Doubly vibrationally enhanced (DOVE) four-wave mixing spectroscopy, an optical analogue to 2D NMR, involves two infrared transitions and a Raman transition. The magnitude of the DOVE second hyperpolarizability γ (or third-order susceptibility χ(3)) can be theoretically estimated if the values ...
Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase
17.05.2013 | Ivan Alata; Johan Bert; Michel Broquier; Claude Dedonder; Géraldine Feraud; Gilles Grégoire; Satchin Soorkia; Ernest ..., Journal of Physical Chemistry A, 2013
The electronic spectroscopy of cold protonated indole was investigated experimentally and theoretically. Two isomers were observed by experiment: The first isomer corresponds to the lowest-energy isomer in the calculations, absorbing at ∼350 nm and protonated on the C3 atom of the pyrrole ...
Early Time Excited-State Structural Evolution of Pyranine in Methanol Revealed by Femtosecond Stimulated Raman Spectroscopy
17.05.2013 | Yanli Wang; Weimin Liu; Longteng Tang; Breland Oscar; Fangyuan Han; Chong Fang, Journal of Physical Chemistry A, 2013
To understand chemical reactivity of molecules in condensed phase in real time, a structural dynamics technique capable of monitoring molecular conformational motions on their intrinsic time scales, typically on femtoseconds to picoseconds, is needed. We have studied a strong photoacid ...
Carbon Dioxide Clathrate Hydrates: Selective Role of Intermolecular Interactions and Action of the SDS Catalyst
16.05.2013 | M. Albertí; F. Pirani; A. Laganà, Journal of Physical Chemistry A, 2013
The ability of a single sodium dodecyl sulfate (SDS) molecule to promote the formation of CO2 clathrate hydrates in water (as it does for methane) has been investigated at the microscopic level. For this purpose, the components of the related force field were carefully formulated and ...
Complete Raman Spectral Assignment of Methanol in the C–H Stretching Region
16.05.2013 | Yuanqin Yu; Yuxi Wang; Ke Lin; Naiyin Hu; Xiaoguo Zhou; Shilin Liu, Journal of Physical Chemistry A, 2013
In this work, the Raman spectrum of gaseous methanol in the C–H stretching region was investigated by polarized Photoacoustic Raman spectroscopy (PARS). On the basis of the depolarization ratio measurement and density functional theory (DFT) calculations, a complete spectral assignment has ...
Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects
16.05.2013 | Helena W. Qi; Hannah R. Leverentz; Donald G. Truhlar, Journal of Physical Chemistry A, 2013
This work presents a new fragment method, the electrostatically embedded many-body expansion of the nonlocal energy (EE-MB-NE), and shows that it, along with the previously proposed electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), produces accurate results ...
Multipass Millimeter/Submillimeter Spectrometer to Probe Dissociative Reaction Dynamics
16.05.2013 | Jacob C. Laas; Brian M. Hays; Susanna L. Widicus Weaver, Journal of Physical Chemistry A, 2013
We present here the instrument design and first experimental results from a multipass millimeter/submillimeter spectrometer designed to probe dissociative reaction dynamics. This work focuses on benchmarking the instrument performance through detection of the CH3O and H2CO products from ...
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