On the calculation of resonances by means of analytic continuation in coupling constant

0353953 - ÚFCH JH 2011 RIV GB eng J - Článek v odborném periodiku
Horáček, J. - Paidarová, Ivana
On the calculation of resonances by means of analytic continuation in coupling constant.
Journal of Physics: Conference Series. Roč. 257, č. 1 (2010), 012002. ISSN 1742-6588. E-ISSN 1742-6596
Grant CEP: GA MŠMT(CZ) LC06014; GA MŠMT OC09079
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: electron collisions * Dissociation * coupling constant
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

The method of analytic continuation in the coupling constant in combination with the use of statistical Padé approximation designed to determine resonance parameters is introduced. It is shown that standard quantum chemistry codes provide accurate data which can be used for the process of analytic continuation in coupling constant. Resonance parameters, both the energy and the width, can be inferred for real molecules with accuracy comparable to other more elaborated methods.
Trvalý link: http://hdl.handle.net/11104/0193055