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

University Of Arizona, Tucson AZ

Investigators

Abstract

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.