1. CAP-XMCQDPT2 method for molecular electronic resonances
- Author
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Alexander A. Kunitsa, Ksenia B. Bravaya, and Alexander A. Granovsky
- Subjects
Chemical process ,Chemistry ,General Physics and Astronomy ,Resonance ,Electronic structure ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Electronic states ,Autoionization ,Position (vector) ,Metastability ,0103 physical sciences ,Physical and Theoretical Chemistry ,Atomic physics ,Perturbation theory ,010306 general physics - Abstract
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.
- Published
- 2017