Multichannel quantum-defect theory of double-minimum 1 Sigma g+ states in H2. II. Vibronic-energy levels.
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In the preceding paper [Phys. Rev. A 49, 3888 (1994)] we obtained the quantum-defect matrix of the strongly interacting double-minimum states of H[sub 2] by fitting to the [ital ab] [ital initio] clamped-nuclei electronic energies of Wolniewicz and Dressler [J. Chem. Phys. 82, 3292 (1985), and private communication]. Yu, Dressler, and Wolniewicz have calculated the vibronic energies of the corresponding states using an approach involving the state-by-state evaluation of vibronic coupling, and the solution of a set of coupled equations. Here we calculate the vibronic energies using our quantum-defect matrix in a version of scattering theory known as multichannel quantum-defect theory (MQDT). This less traditional treatment involves both singly and doubly excited channels and reproduces the vibronic energies to almost the same precision as the coupled-equations approach. In addition, several refinements have been made to MQDT.
[1] Ross,et al. Multichannel quantum-defect theory of double-minimum 1 Sigma g+ states in H2. I. Potential-energy curves. , 1994, Physical review. A, Atomic, molecular, and optical physics.