Premium
Rotational and alignment effects in a wave packet calculation for the Cl + H 2 reaction
Author(s) -
Skouteris Dimitris,
Laganà Antonio,
Capecchi Gabriella,
Werner HansJoachim
Publication year - 2004
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.10857
Subject(s) - rotational–vibrational spectroscopy , wave packet , angular momentum , total angular momentum quantum number , chemistry , quantum , reactivity (psychology) , atomic physics , product (mathematics) , quantum number , computational chemistry , physics , quantum mechanics , excited state , mathematics , geometry , medicine , alternative medicine , pathology
Abstract Time‐dependent quantum mechanical calculations have been carried out for a total angular momentum J = 0 to determine the distribution among product rovibrational states for the reaction Cl + H 2 using product Jacobi coordinates. Calculations have been performed for the ground vibrational state of H 2 ( v = 0) and its rotational states j = 0–3. Moreover, calculations for the negative parity block of the J = 1, j = 1, K = 1 state have been carried out to get a picture of the geometry of approach dependence of reactivity. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004