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Multi‐channel coupling effects for electronic excitations leading to the b 3 ∑ u + , a 3 ∑ g + , and c 3 ∏ u states of H 2
Author(s) -
Taveira A. M. A.,
Brescansin L. M.,
Machado A. M.,
Lee M.T.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21006
Subject(s) - excited state , excitation , atomic physics , physics , coupling (piping) , singlet state , electronic structure , quantum mechanics , materials science , metallurgy
In this work we use the unitarized distorted wave method to study the effect of multi‐channel coupling on the calculated electronic excitation cross sections in H 2 . Specifically, such an effect for electronic excitations leading to the excited states b 3 ∑ u + , a 3 ∑ g + , and c 3 ∏ u for incident energies varying from 15 to 60 eV is studied. Our results have shown that converged cross sections can be obtained with the inclusion of only triplet intermediate states, except for energies near the excitation thresholds, where the inclusion of singlet intermediate states is important. Also, convergence improves with increasing energies for all excitations considered. Comparison of our calculated cross sections with available experimental and other theoretical results is encouraging. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006