Formation of neutral molecules of potential stellar interest by neutralisation of negative ions in a mass spectrometer - The application of experiment and molecular modelling in concert
Bowie, J. H., Peppe, S., Dua, S., & Blanksby, Stephen J. (2003) Formation of neutral molecules of potential stellar interest by neutralisation of negative ions in a mass spectrometer - The application of experiment and molecular modelling in concert. Journal of Molecular Graphics & Modelling, 21(5), pp. 357-364.
This paper is a modified version of a lecture which describes the synthesis, structure and reactivity of some neutral molecules of stellar significance. The neutrals are formed in the collision cell of a mass spectrometer following vertical Franck-Condon one electron oxidation of anions of known bond connectivity. Neutrals are characterised by conversion to positive ions and by extensive theoretical studies at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory. Four systems are considered in detail, viz (i) the formation of linear C-4 and its conversion to the rhombus C-4, (ii) linear C-5 and the atom scrambling of this system when energised, (iii) the stable cumulene oxide CCCCCO, and (iv) the elusive species O2C-CO. This paper is not intended to be a review of interstellar chemistry: examples are selected from our own work in this area. (C) 2002 Elsevier Science Inc. All rights reserved.
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|Item Type:||Journal Article|
|Keywords:||neutralisation/reionisation, cumulenes, cumulene oxides, mass, spectrometer, gas-phase, interstellar-molecules, anions, conversion, generation, precursors, isomers|
|ISSN:||1873-4243 (online) 1093-3263 (print)|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright © 2002 Elsevier Science Inc. All rights reserved.|
|Deposited On:||26 May 2014 02:25|
|Last Modified:||26 May 2014 02:25|
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