期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 16, 页码 5430-5435出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp055667s
关键词
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The instanton theory newly implemented by two of the authors (G.V.M. and H.N.) is applied to hydrogen tunneling transfer in a vinyl radical. The converged instanton trajectory is found on the CCSD(T)/aug-cc-pVTZ level of an A initio potential energy surface. The calculated ground-state energy splitting agrees with the recent high-resolution experimental data within 3% of discrepancy. The semiclassical wave function is used to estimate the splitting of the principal rotational constants of the radical.
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