Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Vibrational Structure and Predissociation of Ar-CO2 by CO2 Symmetric Stretching Mode Coupled with Ar Motion

  • Jung, Jae-Hoon (Department of Chemistry and School of Molecular Science (BK21), Sungkyunkwan University) ;
  • Sun, Ho-Sung (Department of Chemistry and School of Molecular Science (BK21), Sungkyunkwan University)
  • Published : 2002.02.20
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Abstract

The computationally simple quantum mechanical method (VSCF-DWB-IOS) has been applied to studying the Ar-$CO_2$ vibrational predissociation phenomenon. The new methodology utilizes the vibrational self-consistent field method to determine the vibrational structure of the van der Waals complex, the distorted-wave Born approximation for dissociating process, and the infinite-order sudden approximation for the continuum dissociating product of $CO_2$. The dissociation due to the coupling of the symmetric stretching vibrational motion of $CO_2$ with the motion of the Ar van der Waals mode has been extensively investigated. The lifetimes of transient excited vibrational states, linewidths of absorption peak, and the rotational state distributions of the product, $CO_2$ have been computed. It has been found that the lifetime of the Ar-$CO_2$ in excited vibrational state is very long compared with that of triatomic van der Waals complexes and the product $CO_2$ carries a major portion of dissociation energy as a rotational energy.

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References

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