Combined Modelling of Triply Paired Electronic States of HO2+ ion with 3 Symmetry using Coupled Eigen Model

Abstract

AbstractThe multi state triply paired coupled adiabatic electronic states of , symmetries for the title ion have been modelled using the triply paired coupled eigen valued functions with the principal aim of getting a set of well optimized triply paired coupled functions, capable of explaining all the microscopic topograhical features present in the chosen coupled electronic states. The high quality size truncated dynamically correlated points at the limit of complete basis set (CBS) were utilized for this purpose. The proposed model function are presented in an “easy to understand” linear form with respect to the pre‐defined variables which are directly dependent on the diabatic potentials and coupling strengths found in the diabatic matrix. Its most important feature (an essential criterion to be selected for modelling the triply degenerate seam pathway) is the ability to predict the existence of an uniquely defined triply degenerate iso‐energetic geometry among the chosen coupled states in addition to the prediction of the existence of many doubly degenerate iso‐energetic geometries in those states and hence can be adaptable to any general molecular system where such triply or doubly degenerate geometries are believed to occur. The title ion is one among them where many doubly iso‐energetic geometries were located but not the triply degenerate one as it is a three atomic system unlike the polyatomic case where the triply degenerate geometry will most likely to be found. To do this work, one requires the knowledge of four asymptotic diatomic curves upon atom+diatom dissociation whose correct correlated spectroscopic states are O2+ , O2 , O2+ , OH+ . The quality and the characteristics of analytical surface of the ion is discussed well in detail.