论文标题
供体O-H键长度与其在水二聚体中的拉伸频率之间的矛盾的本构定律
Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer
论文作者
论文摘要
氢键（H键）的本构定律对于理解未精确观察到的微物理过程的核心，尤其是在结构特性方面。以前在水H键的经历表明，随着分子间o ... o距离缩短，O-H伸展频率红移。因此，可以从经验上推断出细长的O-H键长度，这被描述为合作效应下的构成定律。在这里，使用高精度CCSD（T）方法，我们报告违反了水二聚体中常规的本构法。也就是说，与平衡位置相比，当O ... O的距离的变化从伸展到-0.15 Angstrom的距离变化时，供体O-H键长度从0.9724降低到0.9717 Angstrom，O-H伸展频率从3715到3715至3708 cm-1。我们的工作强调，O-H键长度随其拉伸频率同时降低，这显然与先前认可的本构定律不一致。
The constitutive laws of hydrogen bonds (H-bonds) are central to understanding microphysical processes not precisely observed, especially in terms of structural properties. Previous experiences in water H-bonding revealed that as the intermolecular O...O distance shortens, the O-H stretching frequency redshifts; thus, an elongated O-H bond length can be empirically inferred, which is described as the constitutive law under the cooperative effect. Here, using the high-precision CCSD(T) method, we report a violation of the conventional constitutive law in water dimer. That is, when the variation in the O...O distance changes from stretching by 0.06 to contracting by -0.15 angstrom compared to the equilibrium position, the donor O-H bond length decreases from 0.9724 to 0.9717 angstrom, and the O-H stretching frequency redshifts from 3715 to 3708 cm-1. Our work highlights that the O-H bond length decreases simultaneously with its stretching frequency, which is clearly inconsistent with the previously recognized constitutive law.
