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 - 派别的协作研究项目，涉及针对分子描述非常准确的量子力学方法的开发和应用。 首席研究人员是来自亚利桑那大学的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，以提供分子，其结构和特性的独特视图，而无需诉诸于夹杂的核核模型，而无需忽视相关效应。所提出的计算将提供有史以来最准确的计算标准，用于测试用于量子力学计算的其他更近似方法，以计算较大的分子系统。这些标准与高分辨率实验的比较将有助于对非权威主义和相对论量子力学的局限性进行“最终测试”。这项化学研究中的项目实现了将美国和中部领先的专家团结在一起的计划目标，并在互补的努力和互补企业中融合了互补的能力和共同的互补性和共同性的能力，以等于共同的能力，以实现共同的共同性，以实现共同的互补性，以实现互补的努力。