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On the Synthesis of the Astronomically Elusive 1-Ethynyl-3-Silacyclopropenylidene (c-SiC4H2) Molecule in Circumstellar Envelopes of Carbon-rich Asymptotic Giant Branch Stars and Its Potential Role in the Formation of the Silicon Tetracarbide Chain (SiC4)

  • Authors: Zhenghai Yang, Srinivas Doddipatla, Ralf I. Kaiser, Anatoliy A. Nikolayev, Valeriy N. Azyazov, and Alexander M. Mebel

2021 The Astrophysical Journal Letters 908 L40.

  • Provider: AAS Journals

Caption: Figure 5.

Potential energy surface of the reaction of the silylidyne radical (SiH) with diacetylene (C4H2) in the crossed molecular beam experiments leading to the 1-ethynyl-3-silacyclopropenylidene molecule (c-SiC4H2) plus atomic hydrogen. Relative energies calculated at the CCSD(T)-F12/cc-pVQZ-f12//ωB97XD/6-311G(d,p) + ZPE(ωB97XD/6-311G(d,p)) level are given in units of kJ mol−1. The optimized cartesian coordinates for all structures are given in the Appendix (Table 1).

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