High-Level ab Initio Calculations of Interaction Energies of C2H4-CH4and C2H6-CH4Dimers: A Model Study of CH/π Interaction
High-Level ab Initio Calculations of Interaction Energies of C2H4-CH4and C2H6-CH4Dimers: A Model Study of CH/π Interaction
复制标题
C2H4-CH4 和 C2H6-CH4二聚体相互作用能的高级从头计算：CH/π 相互作用的模型研究
DOI：
10.1021/jp9909309
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发表时间：
1999
影响因子：
2.9
通讯作者：
K. Tanabe
中科院分区：
文献类型：
--
作者：
S. Tsuzuki;K. Honda;T. Uchimaru;M. Mikami;K. Tanabe
计算了5个C2 H4 − CH 4二聚体和2个C2 H6-CH 4二聚体的分子间相互作用能。使用Dunning相关性一致基组（cc-pVXZ，X = D、T、Q和5）来估计基组极限下二聚体的MP2相互作用能。其中CH 4的C-H键指向C2 H4的CC键的二聚体具有比其他四个C2 H4 − CH 4二聚体稍大的键能。在基组极限下，该二聚体的CCSD（T）相互作用能估计为−0.49 kcal/mol，约为水二聚体键能的10%。大的相关相互作用能（−0.86 kcal/mol），计算为HF和后SCF相互作用能之间的差异，表明色散相互作用对C2 H4和CH 4之间的吸引力非常重要。使用分布多极分析静电相互作用表明，吸引静电相互作用（-0.24 kcal/mol）对稳定该二聚体起着重要作用。另一方面，
Intermolecular interaction energies of five C2H4−CH4 dimers and two C2H6-CH4 dimers were calculated. Dunning's correlation consistent basis sets (cc-pVXZ, X = D, T, Q, and 5) were used to estimate the MP2 interaction energies of the dimers at the basis set limit. The dimer in which the C−H bond of CH4 points to the CC bond of C2H4 has slightly larger bonding energy than the other four C2H4−CH4 dimers. The estimated CCSD(T) interaction energy of this dimer at the basis set limit is −0.49 kcal/mol, which is about 10% of the bonding energy of water dimer. The large correlation interaction energy (−0.86 kcal/mol), calculated as the difference between the HF and post-SCF interaction energies, suggests that the dispersion interaction is significantly important for the attraction between C2H4 and CH4. The analysis of the electrostatic interaction using distributed multipoles shows that the attractive electrostatic interaction (−0.24 kcal/mol) is playing important role to stabilize this dimer. On the other hand, ...