Theoretical description of dissociative recombination of HCO$^{+}$
ORAL
Abstract
Theoretical description of dissociative recombination (DR) of triatomic molecular ions is a difficult problem because several different (electronic and vibrational) degrees of freedom have to be taken into account at once. Our recent theoretical calculations of the DR cross-section of simple polyatomic ions like H$_{3}^{+}$, exhibited good agreement with experimental measurements. On the other hand, the previous theoretical cross-section for more sophisticated molecular ion, HCO$^{+}$, still diverges significantly from the experimental data. In this presentation, we describe our improved theoretical approach for calculation of the DR cross-section in HCO$^{+}$ and DCO$^{+}$ ions. Comparing with the previous theoretical study (Phys. Rev. A 74, 032707 (2006)) we took into account all vibrationally degrees of freedom. The Renner-Teller coupling between electronic and vibrational motion is also accounted for. The obtained theoretical cross-section is in better agreement with experiment, especially in the region of relatively high ($>$0.1 eV) collision energy.
*Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support of this research. This work has been partially supported by the NSF, Grant No. PHY-0427460.
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