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Combined modelling of triply paired coupled electronic states of HO + ion with 3A′′ 2 symmetry using newly developed coupled Eigen model

Von Wiley-VCH zur Verfügung gestellt

The multi state triply paired coupled adiabatic electronic states of $X\,^3A^{\prime\prime}, 1\,^3A^{\prime\prime},2\,^3A^{\prime\prime}$ 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.

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