New experimental and theoretical assessment of the dissociation energy of C2. (3rd July 2019)

• Record Type: Journal Article
• Authors: Visser, Bradley; Beck, Martin; Bornhauser, Peter; Knopp, Gregor; van Bokhoven, Jeroen Anton; Radi, Peter; Gourlaouen, Christophe; Marquardt, Roberto
• Is Part Of: Molecular physics. Volume 117:Number 13(2019)
• Page Start: 1645
• Page End: 1652
• Publication Date: 2019-07-03
• Subjects: Double-resonant four-wave mixing spectroscopy -- explicitly correlated multi-reference configuration interaction -- combustion -- dissociation energy; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1564849
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The dissociation energy in the X 1 Σ g + electronic ground state of the carbon dimer C 2 is determined spectroscopically from a combined treatment involving resonant four-wave mixing experiments and highly accurate multi-reference configuration interaction calculations to be ( 50 370 ± 150 ) h c cm − 1 ( ( 6.24 ± 0.02 ) eV, ( 602 ± 2 ) kJ mol −1 ). This new value allows us to clarify current discrepancies among other experimental and theoretical results, which will be discussed. GRAPHICAL ABSTRACT: