Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C 3

Daniel G.A. Smith, Konrad Patkowski, Duy Trinh, N. Balakrishnan, Teck Ghee Lee, Robert C. Forrey, B. H. Yang, P. C. Stancil

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

An accurate 2D ab initio potential energy surface of the He-C3 collisional system is calculated using the supermolecular coupled-cluster method with up to perturbative quadruple excitations, CCSDT(Q). This interaction potential is then incorporated in full close-coupling calculations of rotational excitation/de-excitation cross sections in He + C3 collisions for rotational levels j = 0, 2,..., 10 and collision energies up to 1000 cm -1. Corresponding rate coefficients are reported for temperature between 1 and 100 K. Results are found to be in excellent agreement with available theoretical data that were restricted to the temperature range of 5-15 K. Implications of the computed rate coefficients to astrophysical models of C3 and carbon clusters in interstellar and circumstellar environments are discussed.

Original languageEnglish (US)
Pages (from-to)6351-6360
Number of pages10
JournalJournal of Physical Chemistry A
Volume118
Issue number33
DOIs
StatePublished - Aug 21 2014

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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