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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

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Volume 223, Issue 4-5


High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH)

Peter Botschwina / Rainer Oswald / Gerald Knizia / Hans-Joachim Werner
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2009.6038


The astrochemically relevant molecules of type HC2nH, C2nH2 and C2nH (n = 2−4) have been investigated theoretically by means of both standard and explicitly correlated coupled cluster theory. Equilibrium structures and harmonic vibrational frequencies have been calculated for all nine species. Accurate values for the molar enthalpies of isomerization of the C2nH2 species and for the molar enthalpies of the dissociative electron attachment reactions C2nH2 + e → C2nH + H (both at 0 K) are predicted. Both quantities differ substantially from the results of previous hybrid density functional (B3LYP) calculations. The explicitly correlated CCSD(T)-F12a method in conjunction with Dunning’s aug-cc-pVTZ basis is found to yield results in excellent agreement with standard CCSD(T) calculations with much larger basis sets.

Keywords: Interstellar Anions; Dissociative Electron Attachment; Explicitly Correlated Coupled Cluster; Isomerization Energies; Vibrational Frequencies

About the article

* Correspondence address: Universität Göttingen, Institut für Physikalische Chemie, Tammannstraße 6, 37077 Göttingen, Deutschland,

Published Online: 2009-09-25

Published in Print: 2009-05-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 223, Issue 4-5, Pages 447–460, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2009.6038.

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