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An adiabatic state approach to electronically nonadiabatic wave packet dynamics
Author(s) -
Parlant G.,
Yarkony D. R.
Publication year - 1992
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.560440865
Subject(s) - diabatic , adiabatic process , wave packet , basis (linear algebra) , representation (politics) , state (computer science) , statistical physics , network packet , physics , quantum mechanics , chemistry , computer science , algorithm , mathematics , geometry , computer network , politics , political science , law
In the present study we introduce a time‐dependent wave packet method to treat electronically non‐adiabatic processes explicitly in the coupled adiabatic state representation. The method is applied to the predissociation of the MgCl (A 2 II) state and is shown to be easy to implement, with the computational effort being comparable to the corresponding calculation in the diabatic basis. © 1992 John Wiley & Sons, Inc.