Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical Article

Le, TN, Mebel, AM, Kaiser, RI. (2001). Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical . JOURNAL OF COMPUTATIONAL CHEMISTRY, 22(13), 1522-1535. 10.1002/jcc.1105

International Collaboration

cited authors

  • Le, TN; Mebel, AM; Kaiser, RI

sustainable development goals

authors

publication date

  • October 1, 2001

published in

keywords

  • C(P-3(J))
  • CHEMICAL-DYNAMICS
  • CROSSED-BEAM REACTION
  • Chemistry
  • Chemistry, Multidisciplinary
  • DENSITY-FUNCTIONAL THERMOCHEMISTRY
  • EXCITED-STATES
  • G2M method
  • GAUSSIAN-2 THEORY
  • HYDROCARBON MOLECULES
  • N-C4H3 FORMATION
  • NEUTRAL-NEUTRAL REACTIONS
  • PHOTOCHEMISTRY
  • Physical Sciences
  • Rice-Ramsperger-Kassel-Marcus rate constants
  • Science & Technology
  • ab initio calculations
  • diacetylene
  • propargyl radical

Digital Object Identifier (DOI)

publisher

  • WILEY

start page

  • 1522

end page

  • 1535

volume

  • 22

issue

  • 13