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Issue 37, 2007
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Theoretical study of the ArH+ photodissociation

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Abstract

The multireference Spin–Orbit (SO) Configuration Interaction (CI) method in its Lambda–S Contracted SO–CI (LSC–SO–CI) version is employed to calculate potential energy curves for the ground and low-lying excited states of the ArH+ cation. For the first time, electric dipole moments are also computed in the approach, including SO coupling for transitions to the states responsible for the first absorption continuum (A-band) of ArH+. On this basis, the partial and total absorption spectra in this energy range are obtained. It is shown that absorption in the A-band is dominated by the parallel A1Σ+X1Σ+ transition. In the low-energy part of the band (<95 × 103 cm−1) the absorption is caused by the perpendicular B1Π ← X1Σ+ excitation, but transitions to the b3Π0+,1 states are also not negligible. The branching ratio Γ for the final photodissociation products is calculated and it is shown to increase smoothly from 0 in the red tail of the band to 1 at E ≥ 105 cm−1. The latter value corresponds to the exclusive formation of the spin-excited Ar+(2P1/2) ions, and thus leads to the inverse population of the Ar+(2P1/22P3/2) ion states.

Graphical abstract: Theoretical study of the ArH+ photodissociation

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Publication details

The article was received on 02 May 2007, accepted on 20 Jun 2007 and first published on 24 Jul 2007


Article type: Paper
DOI: 10.1039/B706670H
Citation: Phys. Chem. Chem. Phys., 2007,9, 5088-5095
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    Theoretical study of the ArH+ photodissociation

    A. B. Alekseyev, H. Liebermann and R. J. Buenker, Phys. Chem. Chem. Phys., 2007, 9, 5088
    DOI: 10.1039/B706670H

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