Fundamental anionic, cat-ionic, and neutral atomic metal predictions utilizing density functional theory calculations validate the recent discovery identifying the interplay between the resonances and the RT minimum obtained through complex angular m
omentum analysis as the fundamental atomic mechanism underlying nano-scale catalysis. Here we investigate the optimization of the catalytic behavior of Au, Ag, Pd, Rh, and Os atomic systems via polarization effects and conclude that anionic atomic systems are optimal and therefore ideal for catalyzing the oxidation of water to peroxide, with anionic Os being the best candidate. The discovery that cat-ionic systems increase the transition energy barrier in the synthesis of peroxide could be important as inhibitors in controlling and regulating catalysis. These findings usher in a fundamental and comprehensive atomic theoretical framework for the generation of tun-able catalytic systems.
Bilodeau and Haugan [1], using Infrared laser photodetachment spectroscopy, measured the binding energies (BEs) of the ground state (4Fe9/2) and the excited state (4Fe7/2) of the Os^- ion to be 1.07780(12) eV and 0.553(3) eV, respectively. These valu
es are consistent with those calculated using Relativistic Configuration Interaction (RCI) calculations [2]. Here we have calculated the BEs for the ground state and the two excited states of the Os^- ion using our recent complex angular momentum (CAM) methodology [3] and obtained the BEs of 1.910, 1.230 and 0.224 eV, respectively (see Figure). We conclude that: 1) the measured value of 1.07780(12) eV corresponds to an excited state of Os^- and not to the EA of Os and 2) the EA of Os is 1.910 eV.
