CAP-XMCQDPT2 method for molecular electronic resonancesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 11 января 2018 г.
Аннотация:Metastable electronic states decaying via autoionization or autodetachment are common gateway
states for chemical processes initiated by electron-molecule interactions or photo-excitation and are ubiquitous in highly energetic environments.We present a robust theoretical approach for calculating positions and widths of electronic resonances. The method is based on the extended multiconfigurational quasidegenerate perturbation theory combined with complex absorbing potential technique (CAP-XMCQDPT2). The theory is capable of describing the resonance position and width for shape and Feshbach resonances with high accuracy and low computational cost. Importantly, the resonance parameters are extracted at a cost of a single electronic structure calculation. Resonances positions and widths computed for shape and Feshbach molecular resonances are in a good agreement with the experimental data and with the previous theoretical estimates.