【摘要】 在MP2/6-31G(d)和MP2(FC)/6-311++G(d,p)水平上,对H2CO和HCOOH以及设计的4种构型H2CO…HCOOH复合物等进行几何全优化计算,经振动频率分析,确认它们为势能面上的稳定驻点.然后在MP2/6-311++G(2df,2p)水平上进行单点能计算和基组重叠误差(BSSE)校正以获得相互作用能,并利用自然键轨道理论探讨H2CO和HCOOH相互作用的本质.更多还原

【Abstract】 The optimizations geometries and vibrational frequencies of H₂CO, HCOOH and acquired 4 complexes between H₂CO and HCOOH have been calculated by using the ab initio method at the MP2/6-31G（d） and MP2（FC）/6-311++G（d,p） level.The lowest energy conformer of these complexes is cyclic structure with O—H…O and C—H…O hydrogen bonds in a common planes.Them the interaction energies of complexes have been corrected by the basis set superposition error （BSSE） using the full Boys-Bernardi counterpoise correction scheme.The results of natural bond orbital analysis and atom in molecule scheme appear quite significant in view of theirs importance for understanding the mechanisms of intermolecular interaction leading to hydrogen bonding.更多还原