Negatively charged systems that are less stable than the corresponding neutral system can undergo autodetachment of an electron are known as temporary anions (TAs) and are characterized by an energy and a lifetime with respect to loss of an electron.  TAs are important in chemistry of the upper atmosphere, gaseous insulators, and biological response to radiation exposure.  Developing effective methods for computational modeling of such systems is an important and active research area.  This poster compares the performance of two computational methods designed to model TAs using 1-dimensional model potentials: the stabilization and smooth exterior (complex) scaling methods.  While the model potentials are an oversimplification of true molecular TAs, they provide a computationally tractable test case in which the energy and lifetime of the temporary anion can be systematically changed, and numerically exact answers are available for comparison.  Attention is paid to the performance of these methods when used in conjunction with gaussian basis sets, as these are the most common type of basis set used in calculations on molecular TAs.  In addition a model potential is used that can be systematically varied to adjust the lifetime of the TA state.<br/>

Comparison of the stabilization and smooth exterior scaling methods in determination of the energy and lifetime of temporary anions using 1-D model potentials to model shape resonances

2019 Spring National Meeting

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