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

这是一个美国和波兰的合作研究项目，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，在不依赖于夹核模型和不忽视相对论效应的情况下，提供一种独特的分子、它们的结构和性质的观点。提出的计算将提供迄今为止最精确的计算标准，用于测试为更大分子系统的量子力学计算而开发的其他更近似的方法。将这些标准与高分辨率实验进行比较，将有助于对非相对论性和相对论性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将美国和中欧/东欧的顶尖专家聚集在一起的计划目标，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。

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.