Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C4H2+, C6H2+ and C6H4+ and their formation paths from acetylene and its fragments

Literature Information

Publication Date 2014-11-26
DOI 10.1039/C4CP04480K
Impact Factor 3.676
Authors

Timothy J. Lee


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Abstract

We seek insight into the origin of observations made in plasma experiments mimicking interstellar and circumstellar conditions. To this end theory is applied to the low-energy isomers of C4H2+, C6H2+ and C6H4+ and their formation paths from acetylene and its fragments. Ab initio molecular dynamics trajectories are performed to explore which isomers are readily accessible from acetylene and its ion fragments. Structural information at a high level of electronic structure theory [CCSD(T)/cc-pVTZ], as well as information on the vibrational [UMP2] and electronic spectra [ωB97X] of the low-energy isomers is reported.

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Inside front cover

Cover

DOI: 10.1039/C6CP90190E

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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