A local diabatic representation of non-Born-Oppenheimer dynamics

Citations of this article
Mendeley users who have this article in their library.
Get full text


We propose a new canonical procedure for investigating non-Born-Oppenheimer dynamics. This procedure is based on Van Vleck's theory and expressed in the normal coordinates of one of the diabatically coupled electronic surfaces. Up to intermediate energies, the successive unitary transformations convert the smooth, non-resonant part of the energy shifts due to the diabatic coupling into anharmonicities and off-diagonal couplings inside each surface. As a result, in this energy range, the two transformed electronic surfaces remain fairly decoupled. We also show that, because of the reduced coupling range, the size of the matrix needed to calculate the exact energy levels is substantially reduced, which is promising for future practical applications. © 2001 Elsevier Science B.V. All rights reserved.




Joyeux, M., Sugny, D., & Lombardi, M. (2002). A local diabatic representation of non-Born-Oppenheimer dynamics. Chemical Physics Letters, 352(1–2), 99–105. https://doi.org/10.1016/S0009-2614(01)01422-1

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free