Electronic and Geometrical Structures of Molecules

在化学系理论和计算物理化学计划的这个项目中，Lipscomb教授将研究分子的几何和电子结构，目的是获得关于化学反应的稳定状态和过渡态的信息。对硼烷及其衍生物的研究，包括二硼烷的缩合形成较高的硼氢化物，在寻找过渡态的过程中需要对电子关联进行广泛的修正。从理论上对酶的作用机理进行研究，旨在阐明酶的熵效应、过渡态结合、催化步骤、溶剂效应、酶环境和动力学效应，为构建人工酶作为催化剂提供依据。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Prof. Lipscomb will carry out studies of geometrical and electronic structures of molecules with objectives of obtaining information about the stable states and the transition states of chemical reactions. Studies of boranes and their derivatives, including the condensation of diborane to form the higher hydrides of boron, will require extensive corrections for correlation of electrons in searching for transition states. Theoretical studies of enzyme mechanisms are aimed at elucidation of entropy effects, binding of the transition state, catalytic steps, solvent effects, enzyme environment and dynamical effects to establish principles for construction of artificial enzymes as catalysts.