Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations

0487217 - FZÚ 2018 RIV US eng J - Článek v odborném periodiku
Landau, A. - Haritan, I. - Kaprálová-Žďánská, Petra Ruth - Moiseyev, N.
Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations.
Journal of Physical Chemistry A. Roč. 120, č. 19 (2016), s. 3098-3108. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA MŠMT(CZ) LG13029
Institucionální podpora: RVO:68378271
Klíčová slova: autoionizing states * coordinate calculation * scattering resonances
Obor OECD: Physical chemistry
Impakt faktor: 2.847, rok: 2016

Complex eigenvalues, resonances, play an important role in a large variety of fields in physics and chemistry. Our work shows a method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Padé). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit, these passages to the complex plane are closed. As illustrative numerical examples we calculated the autoionization Feshbach resonances of helium, hydrogen anion, and hydrogen molecule. We show that our results are in an excellent agreement with the results obtained by other theoretical methods and with available experimental results.
Trvalý link: http://hdl.handle.net/11104/0281893