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An adiabatic state approach to electronically nonadiabatic wave packet dynamics (1992)

Parlant, G. ; Yarkony, D. R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 737-749

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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 (A2II) 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560440865

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