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首页> 外文期刊>Chemistry: A European journal >C-2 in a Box: Determining Its Intrinsic Bond Strength for the X-1 sigma(+)(g) Ground State
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C-2 in a Box: Determining Its Intrinsic Bond Strength for the X-1 sigma(+)(g) Ground State

机译：盒子中的C-2：确定其对于X-1 sigma（+）（g）基态的固有键强度

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摘要

The intrinsic bond strength of C-2 in its (1)sigma(+)(g) ground state is determined from its stretching force constant utilizing MR-CISD+Q(8,8), MR-AQCC(8,8), and single-determinant coupled cluster calculations with triple and quadruple excitations. By referencing the CC stretching force constant to its local counterparts of ethane, ethylene, and acetylene, an intrinsic bond strength half way between that of a double bond and a triple bond is obtained. Diabatic MR-CISD+Q results do not change this. Confinement of C-2 and suitable reference molecules in a noble gas cage leads to compression, polarization, and charge transfer effects, which are quantified by the local CC stretching force constants and differences of correlated electron densities. These results are in line with two bonds and a partial sigma bond. Bond orders and bond dissociation energies of small hydrocarbons do not support quadruple bonding in C-2.
机译：利用MR-CISD + Q（8,8），MR-AQCC（8,8），由其拉伸力常数确定C-2在其（1）sigma（+）（g）基态下的固有结合强度。以及具有三重和四重激发的单行列式耦合聚类计算。通过将CC拉伸力恒定为其乙烷，乙烯和乙炔的局部对应物，可获得本征键强度介于双键和三键之间的一半。绝热的MR-CISD + Q结果并没有改变。将C-2和合适的参考分子限制在惰性气体笼中会导致压缩，极化和电荷转移效应，这些效应可以通过局部CC拉伸力常数和相关电子密度的差异来量化。这些结果与两个键和部分sigma键一致。小烃的键序和键解离能不支持C-2中的四重键合。

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