Decay rates of inner-valence excitations in noble gas atoms.
A Fano - algebraic diagrammatic construction - Stieltjes method has been recently developed for ab initio calculations of nonradiative decay rates [V. Averbukh and L. S. Cederbaum, J. Chem. Phys. 123, 204107 (2005)] of singly ionized states. In the present work this method is generalized for the case of electronic decay of excited states. The decay widths of autoionizing inner-valence-excited states of Ne, Ar, and Kr are calculated. Apart from the lowest excitation of Kr, they are found to be in good to excellent agreement with the experimental values. Comparison with the other theoretical studies shows that in many cases the new method performs better than the previously available techniques.
Gokhberg
K
K
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Averbukh
V
V
Cederbaum
L S
LS