Structure and bonding in the formamide crystal: A complete fourth‐order many‐body perturbation theoretical study
Structure and bonding in the formamide crystal: A complete fourth‐order many‐body perturbation theoretical study
复制标题
甲酰胺晶体的结构和键合：完整的四阶多体微扰理论研究
DOI：
--
复制
发表时间：
1995
期刊：
影响因子：
--
通讯作者：
S. Suhai
中科院分区：
文献类型：
--
作者：
S. Suhai
通过从头计算晶体轨道方法，在Hartree-Fock（HF）水平上使用几个部分高度极化的原子基组，并在Mo/ller-Plesset（MP）微扰理论的不同阶次中考虑电子关联效应，直到完整的MP4水平，研究了甲酰胺分子氢键无限链和二维无限周期网络的结构和能量性质。为了进行比较，在相同的理论水平的计算也进行了单体和二聚体在三个不同的配置（线性，锯齿形，和环状）。除了完整的结构优化，分子间相互作用能校正基组叠加误差考虑单体松弛效应以及。结果表明，甲酰胺晶体中的氢键是一种高度合作的现象，无论是从结构和能量的角度来看。氢键的长度RHB将减小。
Structural and energetic properties of hydrogen bonded infinite chains and of two‐dimensional infinite periodic networks of formamide molecules were investigated by the ab initio crystal orbital method using several, partly highly polarized, atomic basis sets of increasing size at the Hartree–Fock (HF) level and by including electron correlation effects in different orders of Mo/ller–Plesset (MP) perturbation theory, up to the complete MP4 level. For comparison, calculations at the same theoretical levels were also performed for the monomer and for dimers in three different configurations (linear, zig–zag, and cyclic). Besides full structural optimizations, the intermolecular interaction energies were corrected for basis set superposition errors taking into account monomer relaxation effects as well. The results show that hydrogen bonding in the formamide crystal is a highly cooperative phenomenon, both from the structural and energetic points of view. The lengths of the hydrogen bonds, RHB, will be reduc...