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7.410 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Quantum Chemical Study of the Low-Lying Electronic States of VSi3–/0 Clusters and Interpretation of the Anion Photoelectron Spectrum

15.07.2016 | Van Tan Tran; Quoc Tri Tran, Journal of Physical Chemistry A, 2016

The geometrical and electronic structures of VSi3–/0 clusters have been investigated with the DFT, CCSD(T), and CASSCF/CASPT2 methods. The results showed that the suitable functional to identify the ground states of VSi3–/0 clusters is not the B3LYP but the BP86. At the BP86, CCSD(T), and CASPT2 ...

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The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

14.07.2016 | Liezel L. Estrella; Mannix P. Balanay; Dong Hee Kim, Journal of Physical Chemistry A, 2016

One of the most significant aspects in the development of dye-sensitized solar cells is the exploration and design of high-efficiency and low-cost dyes. This paper reports the theoretical design of various triphenylamine analogues, wherein the central nitrogen moiety establishes an ...

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Ultrafast Spectroscopic Signatures of Coherent Electron-Transfer Mechanisms in a Transition Metal Complex

13.07.2016 | Zhenkun Guo; Paul G. Giokas; Thomas P. Cheshire; Olivia F. Williams; David J. Dirkes; Wei You; Andrew M. Moran, Journal of Physical Chemistry A, 2016

The prevalence of ultrafast electron-transfer processes in light-harvesting materials has motivated a deeper understanding of coherent reaction mechanisms. Kinetic models based on the traditional (equilibrium) form of Fermi’s Golden Rule are commonly employed to understand photoinduced ...

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Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240

13.07.2016 | Alexander A. Voityuk; Miquel Solà, Journal of Physical Chemistry A, 2016

The double-shell fullerene C60@C240 formed by inclusion of C60 into C240 is the smallest stable carbon nano-onion. In this article, we analyze in detail the character of the excited states of C60@C240 in terms of exciton localization and charge transfer between the inner and outer shells. The ...

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Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory

13.07.2016 | Suvonil Sinha Ray; Anirban Ghosh; Sudip Chattopadhyay; Rajat K. Chaudhuri, Journal of Physical Chemistry A, 2016

Recently a state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbitals complete active space configuration interaction (IVO-CASCI) reference function has been proposed for treating electronic structures of radicals such as methylene, m-benzyne, pyridyne, and ...

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Photochemical Degradation of Various Bridge-Substituted Fluorene-Based Materials

12.07.2016 | Björn Kobin; Sandra Behren; Beatrice Braun-Cula; Stefan Hecht, Journal of Physical Chemistry A, 2016

Photochemical degradation is an important issue to be overcome in advancing the lifetime of fluorene-containing conjugated polymers. In order to optimize the inertness of the materials, a quantitative measure for the efficiency of degradation is needed. Here, we introduce a method to measure a ...

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Theoretical Study on the Reaction Mechanism of Ti with CH3CN in the Gas Phase

12.07.2016 | Xiaoli Wang; Yongcheng Wang; Shuang Li; Yuwei Zhang; Panpan Ma, Journal of Physical Chemistry A, 2016

To gain a deeper understanding of the reaction mechanisms of Ti with acetonitrile molecules, the triplet and singlet spin-state potential energy surfaces (PESs) has been investigated at B3LYP level of density functional theory (DFT). Crossing points between the different PESs and possible spin ...

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High-Order Ca(II)–Chloro Complexes in Mixed CaCl2–LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations

12.07.2016 | Yu-Lin Wang; Ying Wang; Hai-Bo Yi, Journal of Physical Chemistry A, 2016

In this study, the structural characteristics of high-coordinated Ca–Cl complexes present in mixed CaCl2–LiCl aqueous solution were investigated using density functional theory (DFT) and molecular dynamics (MD) simulations. The DFT results show that [CaClx]2–x (x = 4–6) clusters are quite ...

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Electrochemical Behavior of meso-Substituted Porphyrins: The Role of Cation Radicals to the Half-Wave Oxidation Potential Splitting

12.07.2016 | Thai T. H. Tran; Yan-Ru Chang; Tuan K. A. Hoang; Ming-Yu Kuo; Yuhlong O. Su, Journal of Physical Chemistry A, 2016

In this study, the electrochemical behavior of free base and zinc meso-substituted porphyrins is examined by cyclic voltammetry (CV) and density functional theory (DFT). The results show that the half-wave oxidation potential splitting of the two oxidation states (ΔE= second E1/2 – first E1/2) of ...

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Femtosecond Laser-Induced Upconversion Luminescence in Rare-Earth Ions by Nonresonant Multiphoton Absorption

12.07.2016 | Yunhua Yao; Cheng Xu; Ye Zheng; Chengshuai Yang; Pei Liu; Tianqing Jia; Jianrong Qiu; Zhenrong Sun; Shian Zhang, Journal of Physical Chemistry A, 2016

The upconversion luminescence of rare-earth ions has attracted considerable interest because of its important applications in photoelectric conversion, color display, laser device, multiplexed biolabeling, and security printing. Previous studies mainly explored the upconversion luminescence ...

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