Laser Spectroscopy of Ions and Clusters

在化学学部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直接激光吸收光谱的新技术研究水合质子团和非经典离子中的氢隧道动力学。他还将使用这种技术来研究小碳簇，以阐明它们的结构和动力学。部分溶剂化金属阳离子的隧道动力学和弱结合配合物的远红外振动-旋转隧道光谱也将被研究。该项目还有一个理论组成部分，包括中性弱结合配合物的远红外光谱反演，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建模，以设计新的药物，催化剂和人工酶，仅举几例。然而，对化学弱相互作用的不完全了解，如范德华力和氢键，是从这些计算中获得实际结果的严重障碍。分子间电位是这些计算机代码以及液体化学反应、气体表面相互作用和蛋白质动力学模型所需输入的关键部分。本项目的研究旨在收集和分析数据，这些数据将有助于确定这些分子间电位。

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.