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

该奖项支持William A.莱斯特 加州大学伯克利分校的一个合作项目， 卡尔顿博士的研究。巴西中心的塔夫脱 里约热内卢的物理研究，旨在调查 分子的电子结构、键合和其他性质。 要研究的电子性质包括电子 结构，平衡几何，重排障碍， 离解能 从而提高了对 分子性质将是该领域工作者感兴趣的 of chemistry化学，physics物理，and biology生物. 该项目将利用互补的理论 美国和巴西集团的能力。 美国集团已 开创了量子蒙特卡罗方法的发展， 确定原子和分子的能量和其他性质。 此外，该小组还计算了电子 使用更近似的，但更便宜的， 多组态Hartree-Fock方法。 的 巴西集团专注于使用Hartree-Fock的大型系统， 广义价键方法 因此，处理方法 适当的话，可以使用各种类型的分子系统。 除了纯粹的科学利益， 将通过提供非常多的 不同的系统和方法，其理论和 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.