Development and Application of Molecular Orbital Theory

约翰·波普尔教授得到了理论与计算化学计划的资助，继续他在分子轨道理论应用于广泛的化学重要问题方面的研究。分子轨道理论，通过波普尔的一系列高斯计算机程序实现，对化学领域的所有研究领域都产生了非常重大的影响，并使他成为当今世界上被引用次数最多的科学家之一。people计划在以下三个方面继续他的算法开发和研究：1)开发额外的新的近似来处理电子相关问题，旨在提供更准确的描述分子的能量、势面和其他物理性质；2)完善的Hartree-Fock和Moller-Plesset理论的计算效率的提高，并特别注意计算机硬件的最新发展所带来的机会；3)分子轨道理论在传统实验方法难以应用的当前化学问题中的应用。

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.