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-Reference-Cited by-同舟云学术

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

Published:2015 Issue:3 Volume:17 Page:1859-1869
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bera Partha P.¹²³⁴⁵,Peverati Roberto⁶⁷⁸⁴⁹,Head-Gordon Martin⁶⁷⁸⁴⁹,Lee Timothy J.¹⁰²³⁴

Affiliation:

1. MS 245-6 NASA Ames Research Center

2. Moffett Field

3. Mountain View

4. USA

5. Bay Area Environmental Research Institute

6. Department of Chemistry

7. University of California

8. Berkeley

9. Chemical Sciences Division

10. MS 245-1 NASA Ames Research Center

Abstract

Structures, vibrational and electronic spectra, and AIMD trajectories of formation paths for C₄H₂⁺, C₆H₂⁺ and C₆H₄⁺ from acetylene ion and its fragments are reported in this article.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04480K

Reference45 articles.

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