Shake theory predictions of excited-state populations following 1s ionisation in argon
K G Dyall; K G Dyall; Theoretical Chem. Dept., Oxford Univ., Oxford, UK
Журнал:
Journal of Physics B: Atomic and Molecular Physics
Дата:
1983-09-14
Аннотация:
A method is presented for the calculation of populations following an ionisation event of individual states of more than one degree of ionisation, in the sudden approximation, using only bound-state wavefunctions. It is applied to 1s ionisation on argon, where it is shown that single excitation is twice as probable as single ionisation from the outer shell, and doubly-excited or singly-excited singly-ionised states have nonnegligible populations. Relativistic effects are found to substantially mix states of different LS symmetry, so the monopole selection rules for shake-up/shake-off in LS coupling are not strictly obeyed.
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