Structure and Dynamics of Hydrogen Bonds and Related Interactions

在化学学部实验物理化学项目的这个项目中，Bevan和Lucchese对氢键及其相关的质子-供体-质子-受体二聚体进行了实验和理论研究。振动和旋转状态分辨红外光谱将与理论建模相结合，以研究相互作用的性质，包括从基态占用的几何位移。将研究同源系列卤化氢和等电子质子供体的配合物，以获得对跨越第七族元素系统中氢键和相关相互作用的定量理解。两台吸收光谱仪，一台是FTIR仪器，另一台是红外二极管激光光谱仪，都是超音速狭缝射流样品源，将用于研究小（HX）n簇和稀有气体HX二聚体。将考虑Buckingham-Fowler （B-F）静电加硬球相互作用模型的适用范围。氢键并不是像分子中存在的那种真正的化学键，而是一个分子中的氢原子与相邻甚至是同一个分子中的其他原子之间较弱的吸引力。这些相互作用强烈地影响着水的沸点、冰的熔点和DNA链的结构等现象，并对生物化学、化学、遗传学和先进材料技术等广泛的学科产生影响。这些研究的结果将帮助我们更好地理解氢键的性质。

In this project in the Experimental Physical Chemistry Program of the Chemistry Division, Bevan and Lucchese perform an experimental and theoretical study of hydrogen-bonded and related proton-donor-proton acceptor dimer moleculess. Vibrational- and rotational-state-resolved infrared spectroscopy will be combined with theoretical modeling to investigate the nature of the interactions including geometries displaced from those occupied by the ground state. Complexes of homologous series of hydrogen halides and isoelectronic proton donors will be examined to gain a quantitative understanding of the hydrogen bond and related interactions in systems spanning Group VII elements. Two absorption spectrometers, one an FTIR instrument and the other an infrared diode laser spectrometer, both with supersonic slit-jet sample sources, will be used to study small (HX)n clusters and rare-gas-HX dimers. The range of applicability of the Buckingham-Fowler (B-F) electrostatic-plus-hard-sphere interaction model will be considered. Hydrogen bonds are not really chemical bonds such as exist in molecules, but rather they are weaker attractions between the hydrogen atoms of one molecule and other atoms in a neighboring, or even in the same, molecule. These interactions strongly affect such phenomena as the boiling point of water, the melting point of ice, and the structure of strands of DNA and have an impact in such wide-ranging disciplines as biochemistry, chemistry, genetics, and advanced materials technology. The results from these studies will help us understand better the nature of hydrogen bonds.