Development and Application of Molecular Orbital Theory

教授约翰·波普尔是由赠款支持的 理论和计算化学计划，继续他的 分子轨道理论应用于 一系列重要的化学问题。 分子 轨道理论，通过Pople的系列， 高斯计算机程序，产生了非常重大的影响 在化学领域的所有研究战神，并已 这一事实的贡献，波普尔是最广泛的 引用了当今世界的科学家。 Pople计划继续他的算法开发和研究 在以下三个方面：（1）发展额外的 处理电子关联的新近似 旨在提供更准确描述的问题 能量、势能面和其他物理性质 2）提高分子的计算效率， 公认的哈特里-福克和穆勒-普莱西特理论 同时特别注意以下方面提出的机会： 电脑硬件的最新发展;及 分子轨道理论在电流问题中的应用 传统的实验方法 很难应用。

Professor John Pople is supported by a grant from The Theoretical and Computational Chemistry Program to continue his research in the application of molecular orbital theory to a wide range of chemically important problems. The molecular orbital theory, as implemented through Pople's series of Gaussian computer programs, has had a very significant impact on all ares of research in the field of Chemistry, and has contributed to the fact that Pople is one of the most widely cited scientists in the world today. Pople plans to continue his algorithm development and research in the following three areas: 1) the development of additional new approximations to deal with the electron correlation problem which are aimed at providing more accurate descriptions of energies, potential surfaces and other physical properties of molecules; 2) the improvement of computational efficiency of the well-established Hartree-Fock and Moller-Plesset theories with particular attention being paid to opportunities raised by recent developments in computer hardware; and 3) the application of molecular orbital theory to problems of current chemical interest where traditional experimental approaches are difficult to apply.