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

美国-巴西合作研究：分子电子结构的理论研究

• 批准号: 8907108
• 负责人: William Lester Jr
• 金额: $ 1.02万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-07-01 至 1993-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8907108&HistoricalAwards=false
• 关键词: U.S.; Brazil; Cooperative; Research; Theoretical

This award supports cooperative research in theoretical molecular chemistry to be conducted by William Lester of the University of California at Berkeley and Carlton Taft of CBPF, the Brazilian Center for Physics Research in Rio de Janeiro. The work will involve theoretical studies of the electronic structure, bonding and other properties of molecules. Systems will be selected from two classes of molecules that are the focus of much current research. These are van der Waals complexes and metallic clusters. The UC Berkeley group has pioneered the development of the quantum Monte Carlo method and has considerable experience with both ab initio and multiconfiguration Hartree-Fock (HF) calculations as well as configuration interaction methods for small and modest-size systems. The Brazilian group focuses typically on larger systems using multiple scattering (x- rays), Hartree-Fock and generalized valence-bond methods. The respective experience and expertise of each group clearly complements the other. The collaboration will provide a mutually beneficial research experience for both groups.

该奖项支持理论方面的合作研究 分子化学将由威廉·莱斯特进行 加州大学伯克利分校和卡尔顿塔夫脱的 巴西物理研究中心 里约热内卢。 这项工作将涉及对 电子结构、成键和其他性质 分子。 系统将从以下两类中选择： 这些分子是当前许多研究的焦点。 这些 是货车范德华配合物和金属簇合物。 加州大学伯克利分校的团队率先开发了 量子蒙特卡罗方法，并有相当的经验 用从头算和多构型Hartree-Fock（HF） 计算以及配置交互方法 小型和中型系统。 巴西集团专注于 典型地在使用多重散射（x- 射线），Hartree-Fock和广义价键方法。 每个小组各自的经验和专门知识清楚地 补充了另一个。 合作将提供一个 为两个群体提供互利的研究经验。