Electronic and Geometrical Structures of Molecules

在化学学部理论与计算物理化学专业的这个项目中，Lipscomb教授将对分子的几何和电子结构进行研究，目的是获得化学反应的稳定状态和过渡状态的信息。硼烷及其衍生物的研究，包括二硼烷缩合形成硼的高级氢化物，将需要在寻找过渡态时对电子的相关性进行大量修正。酶机制的理论研究旨在阐明熵效应、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建立原理。

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.