Reflection-free complex absorbing potential for electronic structure calculations: Feshbach-type autoionization resonances of molecules.
The reflection-free complex absorbing potential (RF-CAP) method has been already applied to the study of the autoionization resonance of helium [Sajeev et al., Chem. Phys. 329, 307 (2006)]. The present work introduces a systematic way for implementing RF-CAP for the electronic structure calculations using Gaussian basis sets for molecules. As a test case study we applied the RF-CAP method to the lowest (1)Sigma(g) (+) and (1)Sigma(u) (+) Feshbach-type autoionization resonances of hydrogen molecule. Since thin RF-CAP absorbs fast electrons much better than the slow ones, a weak dc field has been added to the RF-CAP in the peripheral region of the molecule.
Sajeev
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Y
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel.
Moiseyev
Nimrod
N