An adiabatic state approach to electronically nonadiabatic wave packet dynamics | Zendy

Parlant G. | Zendy; Yarkony D. R. | Zendy

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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.

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