H-densities: a new concept for hydrated molecules.
H-densities: a new concept for hydrated molecules.
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DOI：
10.1021/ar9800643
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发表时间：
2000-07
影响因子：
18.3
通讯作者：
D. Clary;D. Benoit;T. van Mourik
中科院分区：
文献类型：
--
作者：
D. Clary;D. Benoit;T. van Mourik
通常用“球棍”模型来表示分子，这种模型表示原子的静态位置。然而，参与氢键的水分子的振动状态有很宽的振幅，即使在它们的基态。在这里，我们引入了这种宽振幅振动运动的一种新表示：h密度图。这些图表示与其他分子弱结合的水分子末端氢原子的离域零点振动运动。它们是电子密度的振动类比。计算了水与水、苯、苯酚和DNA碱基配合物的h密度。这些是用量子扩散蒙特卡罗方法得到的。测量和计算的旋转常数的比较为新概念提供了实验证据。
It is common to represent molecules by "ball-and-stick" models that represent static positions of atoms. However, the vibrational states of water molecules involved in hydrogen bonding have wide amplitudes, even in their ground states. Here we introduce a new representation of this wide-amplitude vibrational motion: H-density plots. These plots represent the delocalized zero-point vibrational motion of terminal hydrogen atoms of water molecules weakly bound to other molecules. They are a vibrational analogy to electron densities. Calculations of the H-densities for complexes of water with water, benzene, phenol, and DNA bases are presented. These are obtained using the quantum diffusion Monte Carlo method. Comparisons of measured and calculated rotational constants provide experimental evidence of the new concept.