Reference : Theoretical Study of Electronic Autoionization in CO: Vibrationally resolved results ...
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Physical, chemical, mathematical & earth Sciences : Chemistry
Theoretical Study of Electronic Autoionization in CO: Vibrationally resolved results between 17 and 18.3 eV.
Leyh, Bernard mailto [Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire >]
Raseev, G. [> >]
Physical Review. A : General Physics
[en] Two-step MQDT ; Rydberg series ; Vibrationally resolved photoionization cross sections ; Angular distributions ; Electronic autoionization
[en] We have theoretically studied the electronic autoionization between 17 and 18.3 eV of Rydberg series converging to the B 2Sigma+ state of CO+ (RB series). We have obtained partial and vibrationally resolved differential and total photoionization cross sections by combining ab initio electronic quantities with a variant of the two-step multichannel quantum defect theory (MQDT). The formalism of the Feshbach projection operators is used to separate the electronic quantities needed in the first and second steps of the MQDT. We have introduced the vibrational motion within the Condon approximation. Our results lead to new unambiguous assignments of the RB series. The vibrationally resolved cross sections, the associated branching ratios, and the background and resonant features are discussed in detail and compared with the available experimental data. There is an overall agreement between theory and experiement except for the angular distribution of photoelectrons.
Laboratoire de Dynamique Moléculaire
NATO (Contract n°096.82), ARC, FRFC, FNRS

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