The degree of localization of inner-shell excited states of N<sub>2</sub>, CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> molecules from generalized multistructural calculations
M P de Miranda; C E Bielschowsky; M A C Nascimento; M P de Miranda; Dept. de Fisico-Quimica, Univ. Federal do Rio de Janeiro, Brazil; C E Bielschowsky; Dept. de Fisico-Quimica, Univ. Federal do Rio de Janeiro, Brazil; M A C Nascimento; Dept. de Fisico-Quimica, Univ. Federal do Rio de Janeiro, Brazil
Журнал:
Journal of Physics B: Atomic, Molecular and Optical Physics
Дата:
1995-01-28
Аннотация:
The degree of localization of inner-shell excitations is studied using the generalized multistructural (GMS) wavefunction. The results of the calculations indicate that, for the molecules considered, the inner-shell hole states exhibit a great deal of localization (78% for N<sub>2</sub>, 60% for C<sub>2</sub>H<sub>2</sub> and 86% for CO<sub>2</sub>, 1s(0) hole) and that the degrees of localization are consistent with the difference in nuclear charges.
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