摘要
The structures, energies, stabilities and spectroscopies of doublet C4H2＋ cations were explored at the DFT/B3LYP/6-311G（d,p）, CCSD（T）/6-311＋G（2df2pd）（single-point）, and G3B3 levels. Ten minimum isomers including the chainlike, three-member-ring, and four-member-ring structures are interconverted by means of 15 interconversion transition states. The potential energy surface was investigated. At the CCSD（T）/6-311＋G（2df2pd） and G3B3 levels, the global minimum isomer was found to be a linear HCCCCH. The structures of the stable isomer and its relevant transition state are further optimized at the QCISD/6-311G（d,p） level. The bonding nature and structure of isomer HCCCCH were analyzed.
The structures, energies, stabilities and spectroscopies of doublet C4H2＋ cations were explored at the DFT/B3LYP/6-311G（d,p）, CCSD（T）/6-311＋G（2df2pd）（single-point）, and G3B3 levels. Ten minimum isomers including the chainlike, three-member-ring, and four-member-ring structures are interconverted by means of 15 interconversion transition states. The potential energy surface was investigated. At the CCSD（T）/6-311＋G（2df2pd） and G3B3 levels, the global minimum isomer was found to be a linear HCCCCH. The structures of the stable isomer and its relevant transition state are further optimized at the QCISD/6-311G（d,p） level. The bonding nature and structure of isomer HCCCCH were analyzed.
基金
Supported by the National Natural Science Foundation of China（No.21073075） and the Fundamental Research Funds of Jilin University, China（No.201003043）.
