科研之友
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摘要
The structure and thermodynamic stabilities of a range of cations sharing the C4H2+ composition were investigated with ab initio quantum chemical methods. Four species found as the most stable ones (namely the diacetylene cation, 4- and 3-carbon ring structures, and a Y-shaped vinylidene-like arrangement) were selected for an in-depth analysis, providing molecular parameters relevant to rotational, vibrational, and electronic spectroscopy.
- 出版日期2013-9-4
