2006
DOI: 10.1063/1.2198835
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Computed lifetimes of metastable states of CO2+

Abstract: Highly correlated internally contracted multireference configuration interaction wave functions are used to calculate the potential energy and spin-orbit coupling functions for the lowest electronic states of CO2+ dication. Using these functions, the positions and lifetimes of the corresponding vibronic states are evaluated by means of log-phase-amplitude, stabilization, and complex-scaling methods within the framework of a multichannel Schrodinger analysis. For the first time in the literature, the calculated… Show more

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Cited by 35 publications
(37 citation statements)
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References 43 publications
(75 reference statements)
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“…A number of other dissociative states may contribute as well in this region [28,44] . [30,31,[40][41][42]. Fig.…”
Section: Fig 8 Ker Spectrum For the Observation Of C + Ions From Comentioning
confidence: 99%
“…A number of other dissociative states may contribute as well in this region [28,44] . [30,31,[40][41][42]. Fig.…”
Section: Fig 8 Ker Spectrum For the Observation Of C + Ions From Comentioning
confidence: 99%
“…2. Unlike in the case of CO 2+ , where the s-o curves are smooth, 22 all four s-o interactions of the 4 ⌸ state with the remaining states exhibit abrupt changes at about R = 2.1 bohrs. This is obviously caused by an avoided crossing of the two lowest 4 ⌸ states in this region.…”
Section: Resultsmentioning
confidence: 64%
“…[18][19][20][21] In our previous study, 22 we used the stabilization, complex-scaling, and log-amplitude-phase ͑LA͒ methods to determine the spin-orbit induced lifetimes of 13 vibronic levels of CO 2+ . The first step of that study involved the calculation of the potential energy curves and spin-orbit ͑S-O͒ coupling functions using highly correlated wave functions.…”
Section: Introductionmentioning
confidence: 99%
“…As demonstrated in Ref. [29], CO 2+ with KER (C+,O+) above 10.2 eV dissociates on the purely repulsive curve of 3 − [32,33] for the events in the direct breakup region. This potential-energy curve deviates from the pure Coulomb potential curve 1/R at short internuclear distance [see Fig.…”
Section: Geometry Probingmentioning
confidence: 92%