Gaussian basis sets for highly excited and resonance states of helium

0425378 - FZÚ 2014 RIV US eng J - Článek v odborném periodiku
Kaprálová-Žďánská, Petra Ruth - Šmydke, Jan
Gaussian basis sets for highly excited and resonance states of helium.
Journal of Chemical Physics. Roč. 138, č. 2 (2013), 024105. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA AV ČR IAAX00100903; GA MŠMT(CZ) ME10046; GA ČR GAP205/11/0571
Institucionální podpora: RVO:68378271
Klíčová slova: approximation theory * Gaussian processes * ground states * helium neutral atoms * optimisation * resonant states * Rydberg states
Kód oboru RIV: BL - Fyzika plazmatu a výboje v plynech
Impakt faktor: 3.122, rok: 2013

A consistent method for optimizing Gaussian primitives for Rydberg and multiply excited helium states is designed. A novel series for the "exponentially tempered Gaussians" is introduced, which is markedly more efficient than the commonly used series of even tempered Gaussians. The optimization is made computationally feasible due to an approximate calculation of excited states using the effective one-electron Hamiltonian that is defined as Fockian from which the redundant Coulomb and exchange terms are dropped. Finally, ExTG5G and ExTG7F Gaussian basis sets are proposed. They enable calculations of the helium spectrum all the way from the ground state up to the (5, 4)5 1Se and (6, 5)7 1Se doubly excited resonances, respectively, mostly in the spectroscopic accuracy of 1 cm-1.
Trvalý link: http://hdl.handle.net/11104/0231264