期刊
CHEMICAL PHYSICS LETTERS
卷 368, 期 3-4, 页码 421-424出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01911-5
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A new potential energy surface for C2H2 that describes acetylene/vinylidene isomerization is reported. The surface is an accurate, least-squares fit to nearly 10,000 symmetry-equivalent, ab initio electronic calculations obtained at the CCSD(T) level of theory, with an aug-cc-pVTZ basis. The ab initio geometries and normal-mode frequencies of the acetylene and vinylidene minima, and saddle point are reproduced very well by the fitted potential energy surface. Full-dimensional calculations of low-lying acetylene vibrational energies are also reported and compared to experiment. (C) 2002 Elsevier Science B.V. All rights reserved.
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