A computational study of metastable states of CO2+

The Journal of Chemical Physics
Felicja Mrugała

Abstract

Extensive calculations of energies and lifetimes of vibronic and rovibronic states of the CO(2+) dication are performed using the electronic energy potentials and spin-orbit couplings published recently by Sedivcova et al. [J. Chem. Phys. 124, 214303 (2006)] and by Eland et al. [J. Phys. B 37, 3197 (2004)]. Siegert quantization, bound-continuum configuration mixing, two-potential, and semiclassical methods are exploited in the calculations. Lifetimes for predissociation and tunneling, varying over a wide range, are determined, demonstrating a very good agreement between results yielded by the different methods. Dependence of the calculated predissociation characteristics (level widths and shifts) on the individual potentials and couplings is analyzed. The potentials of Sedivcova et al., especially the repulsive potential of the (3)Sigma(-) state, are found insufficiently accurate in the medium range of the internuclear distance to be useful in simulations of the decay of the lowest vibronic states of the ion, X (3)Pi(v = 0,1) and a (1)Sigma(+)(v = 0,1). Combining the potentials of Eland et al. with the SO couplings of Sedivcova et al. is demonstrated to provide the best description of metastability of the ion so far. Purely vib...Continue Reading

References

Aug 15, 1988·Physical Review A: General Physics·S A Gurvitz
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Sep 1, 1994·Physical Review. a·V A MandelshtamN Moiseyev
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Jun 16, 2006·The Journal of Chemical Physics·T SedivcováJ Fiser

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Citations

Sep 21, 2011·Physical Chemistry Chemical Physics : PCCP·Roland ThissenJean Lilensten
Feb 17, 2018·The Journal of Chemical Physics·Herendra KumarJyoti Rajput
Apr 30, 2017·Physical Review Letters·Xiaoyan DingA Staudte
Mar 24, 2018·Physical Review Letters·Jyoti RajputI Ben-Itzhak
Nov 22, 2020·Scientific Reports·Jyoti RajputC P Safvan

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