A potential energy surface for the ground state of acetylene, C2H2Carter, S., Mills, I. and Murrell, J. N. (1980) A potential energy surface for the ground state of acetylene, C2H2. Journal of Molecular Physics, 41 (1). pp. 191-203. ISSN 0026-8976 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1080/00268978000102681 Abstract/SummaryA potential energy function has been derived for the ground state surface of C2H2 as a many-body expansion. The 2- and 3-body terms have been obtained by preliminary investigation of the ground state surfaces of CH2( 3B1) and C2H( 2Σ+). A 4-body term has been derived which reproduces the energy, geometry and harmonic force field of C2H2. The potential has a secondary minimum corresponding to the vinylidene structure and the geometry and energy of this are in close agreement with predictions from ab initio calculations. The saddle point for the HCCH-H2CC rearrangement is predicted to lie 2•530 eV above the acetylene minimum.
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