AB INITIO ANALYSIS OF PERTURBED ROTATIONAL LEVEL STRUCTURE IN EXCITED STATES OF HeD
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Date
1988
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Ohio State University
Abstract
The bound excited states of the HeH molecule are known to have strong interaction with the repulsive ground state through the radial component of the nuclear kinetic energy operator. Apart from this interaction that leads, as in the case of ArH(1), to predissociaton of the vibrational levels, there is also interaction between the bound states, as was found in recent emission spectroscopy experiments for HeD(2). It will be demonstrated that also in the case of bound-bound interaction, radial coupling is the source of the perturbations. A two-states coupled equations formalism, using matrix elements resulting from large scale ab initio MRDCI calculations, is shown to give a quantitative explanation of the perturbed level structure in the HeD $C.D->A$ emission.
Description
$^{1}$. M.C. van Hemert, H. Dohmann and S.D. Peyerimhoff, Chem. Phys. 110, 55 (1986). $^{2}$ R.L. Brooks and B.G. Nickel, Chem. Phys. Lett. 139, 503 (1987).
Author Institution: Department of Chemistry, Gorlaeus Laboratories, Leiden University; Lehratuhl fuer Theoretische Chemie, Universitaet Bonn
Author Institution: Department of Chemistry, Gorlaeus Laboratories, Leiden University; Lehratuhl fuer Theoretische Chemie, Universitaet Bonn