U.S.-Poland Cooperative Research: Relativistic Molecular Quantum Mechanics Calculations without the Non-Born-Oppenheimer Approximation

美国-波兰合作研究：不使用非玻恩-奥本海默近似的相对论分子量子力学计算

• 批准号: 0332045
• 负责人: Ludwik Adamowicz
• 金额: $ 3.91万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-10-01 至 2007-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0332045&HistoricalAwards=false
• 关键词: U.S.; Poland; Cooperative; Research; Relativistic

This is a U.S.-Polish collaborative research project that deals with the development and application of very accurate quantum-mechanical methods for the description of molecules. The principal investigators are Prof. Ludwik Adamowicz from the University of Arizona and Dr. Maria Barysz from the University of Torun, Poland.The researchers will combine their expertise to provide a unique view of molecules, their structures and properties without resorting to the clamped-nucleus model and without neglecting the relativistic effect. The proposed calculations will deliver the most accurate calculated standards ever produced for testing other more approximate methods developed for Quantum-Mechanics calculations of larger molecular systems. Comparison of these standards with high-resolution experiments will facilitate an "ultimate test" of limitations of the non-relativistic and relativistic Quantum Mechanics.This project in chemistry research fulfills the program objectives of bringing together leading experts in the U.S. and Central/Eastern Europe to combine complementary efforts and capabilities in areas of strong mutual interest and competence on the basis of equality, reciprocity, and mutuality of benefit.

这是一个美国-波兰合作研究项目，致力于开发和应用非常精确的量子力学方法来描述分子。 主要研究人员是亚利桑那大学的 Ludwik Adamowicz 教授和波兰托伦大学的 Maria Barysz 博士。研究人员将结合他们的专业知识，提供分子及其结构和性质的独特视图，而无需借助钳位-原子核模型并且不忽略相对论效应。拟议的计算将提供有史以来最准确的计算标准，用于测试为较大分子系统的量子力学计算而开发的其他更近似的方法。这些标准与高分辨率实验的比较将有助于对非相对论和相对论量子力学的局限性进行“终极测试”。这个化学研究项目实现了汇集美国和中欧/东欧领先专家的计划目标在平等、互惠和互利的基础上，在共同感兴趣和能力强的领域结合互补的努力和能力。