Quantum-defect theory of double-minimum states in

S Ross, C Jungen - Physical review letters, 1987 - APS
S Ross, C Jungen
Physical review letters, 1987APS
Scattering theory is used to calculate the vibronic energy levels of the interacting double-
minimum states in H 2. The calculation is based on the accurate ab initio fixed-nuclei
energies of Wolniewicz and Dressler. From these a nondiagonal reaction matrix is extracted
whose elements are nuclear-coordinate dependent and involve singly and doubly excited
channels. The treatment bypasses the state-by-state evaluation of vibronic coupling, and
yields in principle the entire vibronic Rydberg spectrum associated with the H 2+ 1 σ g and 1 …
Abstract
Scattering theory is used to calculate the vibronic energy levels of the interacting double-minimum states in H 2. The calculation is based on the accurate ab initio fixed-nuclei energies of Wolniewicz and Dressler. From these a nondiagonal reaction matrix is extracted whose elements are nuclear-coordinate dependent and involve singly and doubly excited channels. The treatment bypasses the state-by-state evaluation of vibronic coupling, and yields in principle the entire vibronic Rydberg spectrum associated with the H 2+ 1 σ g and 1 σ u cores. The first forty experimental levels are reproduced quite accurately.
American Physical Society
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