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Converged calculations of rotational energy transfer in HFHF collisions
Author(s) -
Schwenke David W.,
Truhlar Donald G.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080403
Subject(s) - rotational energy , angular momentum , atomic physics , rotational partition function , excitation , rotational transition , transfer (computing) , energy transfer , coupling (piping) , physics , potential energy , total angular momentum quantum number , chemistry , materials science , classical mechanics , quantum mechanics , parallel computing , computer science , metallurgy
We have performed large‐scale close coupling calculations of rotational‐to‐rotational energy transfer in HFHF collisions for the realistic potential energy surface of Brobjer and Murrell. We employ up to 525 angular terms in the expansion of the potential and up to 440 coupled channels in the rotational‐orbital basis set. The results for zero total angular momentum are well converged for relative translational energies up to over 0.6 eV, and they show extensive rotational excitation.