Laser Spectroscopy of Ions and Clusters

在化学系物理化学计划的这个项目中，加州大学伯克利分校的Richard J.Saykally教授将使用快速离子束中直接激光吸收光谱的新技术，研究水合质子团簇和非经典离子中的氢隧道动力学。他还将使用这项技术来研究小碳团簇，以阐明它们的结构和动力学。还将研究部分溶剂化金属阳离子的隧穿动力学和弱结合络合物的远红外振动-转动隧穿光谱。该项目还有一个理论组成部分，由中性弱结合络合物的远红外光谱的反转组成，以确定势能面。越来越多的科学家转向分子结构和功能的大规模计算机模拟，以设计新的药物、催化剂和人造酶，仅举几个例子。然而，对化学的弱相互作用，如范德华力和氢键的不完全了解，是从这些计算中获得实际结果的严重障碍。分子间势是这些计算机代码以及液体中化学反应模型、气体-表面相互作用和蛋白质动力学所需输入的关键部分。这个项目的研究目的是收集和分析数据，这些数据将有助于确定其中一些分子间势。

In this project in the Physical Chemistry Program of the Chemistry Division, Professor Richard J. Saykally of the University of California, Berkeley, will study hydrogen tunneling dynamics in hydrated proton clusters and in non-classical ions using the new technique of Direct Laser Absorption Spectroscopy in Fast Ion Beams. He will also use this technique to study small carbon clusters to elucidate their structure and dynamics. Tunneling dynamics in partially solvated metal cations and the far infrared vibration-rotation tunneling spectra of weakly bound complexes will also be examined. There is also a theoretical component to the project consisting of the inversion of far infrared spectra of neutral weakly bound complexes to determine the potential energy surfaces. %%% Increasing numbers of scientists turn to large-scale computer modeling of molecular structure and function in order to design new drugs, catalysts, and artificial enzymes, to name a few applications. However,incomplete knowledge of the weak interactions of chemistry, such as van der Waals forces and hydrogen bonding, is a serious impediment to acquiring realistic results from these calculations. Intermolecular potentials are a critical part of the input required for these computer codes as well as for models of chemical reactions in liquids, gas-surface interactions, and protein dynamics. The studies in this project aim at collecting and analyzing data which will be useful for determining some of these intermolecular potentials.