From anh #at# chm.ulaval.ca  Wed Aug 27 11:20:25 1997
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From: "Nguyen N. Anh" <anh "-at-" chm.ulaval.ca>
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Date: Wed, 27 Aug 1997 10:40:20 -0400
In-Reply-To: "Dr. Heinz Schiffer" <schiffer \\at// h1tw0036.hoechst.com>
        "CCL:Breakdown of Born-Oppenheimer approx." (Aug 26,  9:11am)
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> But I am not aware of
> any recent calculations using adiabatic or non-adiabatic corrections
> to the BO potential energy surface of molecules. May be some one else
> know something about that. It would be interessting to hear about it
> on the list.

One of the good papers I've read is

Y.Marechal J. Chem. Phys. 83, 247 (1985)

The author introduces a phase shift between the response of the electronic wave
function to changes in the nuclear configuration. This response is considered
instantaneous in the BO approximation. The IR paradox disappears in this
treatment. Futhermore it allows us to deal with systems whose ratios of
energies or masses are not favorable.

Ragards

-- 
Nguyen Nam Anh   Quebec, Canada
E-mail: anh "-at-" chm.ulaval.ca
WWW: http://promethium.chm.ulaval.ca/~anh/