Non-Born-Oppenheimer Effects between Electrons and Protons

"Non-Born-Oppenheimer Effects between Electrons and Protons" -- Kurt Brorsen, University of Illinois at Urbana-Champaign The Born-Oppenheimer (BO) approximation assumes that because the mass of the nuclei is much greater than the mass of the electrons, the electrons move much faster than the nuclei. The BO approximation allows the total wavefunction to be written as a product of electronic and nuclear wavefunctions and the motion of the nuclei to be treated with classical mechanics. The BO approximation is invoked by most standard methods of quantum chemistry. For certain chemical processes, such as proton-coupled electron transport (PCET), the BO approximation breaks down and non-BO effects of the system must be included. The nuclear electronic orbital (NEO) method includes non-BO effects by treating select nuclei quantum mechanically. Recent advances in the NEO method will be discussed with a focus on achievement enabled by the use of Blue Waters.