U.S.-Brazil Cooperative Research: Theoretical Studies of the Electronic Structure of Molecules

该奖项支持加州大学伯克利分校的William a . Lester博士与巴西物理研究中心的Carlton a . Taft博士合作研究项目，该项目旨在研究分子的电子结构、成键和其他性质。要研究的电子性质包括电子结构、平衡几何、重排势垒和离解能。对分子性质的进一步了解将引起化学、物理和生物学工作者的兴趣。该项目将利用美国和巴西团体的互补理论能力。这个美国小组率先开发了量子蒙特卡罗方法，以确定原子和分子的能量和其他性质。此外，该小组还使用更接近但更便宜的多配置Hartree-Fock方法对大型系统进行了电子特性计算。巴西团队使用Hartree-Fock和广义价键方法研究更大的系统。因此，处理不同类型分子系统的方法是可行的。除了纯粹的科学利益之外，合作将使两个小组都受益，因为它提供了接触非常不同的系统和方法的机会，这些系统和方法的理论和计算要求先前已经决定了需要替代方法。

This award supports the participation of Dr. William A. Lester of the University of California, Berkeley, in a program of cooperative research with Dr. Carlton A. Taft of the Brazilian Center of Physics Research in Rio de Janeiro, aimed at investigating the electronic structure, bonding, and other properties of molecules. The electronic properties to be investigated include electronic structure, equilibrium geometry, barriers to rearrangement, and dissociation energies. The consequent improved understanding of molecular properties will be of interest to workers in the fields of chemistry, physics, and biology. This project will make use of the complementary theoretical capabilities of the U.S. and Brazilian groups. The U.S. group has pioneered the development of the quantum Monte Carlo method to determine the energy and other properties of atoms and molecules. In addition, this group has performed calculations of electronic properties using the more approximate, but less expensive, multiconfiguration Hartree-Fock method for larger systems. The Brazilian group focuses on larger systems using Hartree-Fock and generalized valence-bond methods. Thus, methods to deal with various types of molecular systems, as appropriate, are available. In addition to the purely scientific benefit, the collaboration will be beneficial to both groups by providing exposure to very different systems and methods for which the theoretical and computational requirements have previously dictated the need for alternative methods.