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I am quite puzzled because If I have understood correctly, The Born-Oppenheimer approximation of schrodinger eq can't evaluate the vibronic couplings...!

Is it possible to use QED? does it make the problem simpler?

Thanks in advance.

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- Thread starter mubashirmansoor
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- #1

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I am quite puzzled because If I have understood correctly, The Born-Oppenheimer approximation of schrodinger eq can't evaluate the vibronic couplings...!

Is it possible to use QED? does it make the problem simpler?

Thanks in advance.

- #2

DrDu

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no, QED certainly doesn't help here.

Once you have calculated the electronic wavefunctions in Born-Oppenheimer approximation of two electronic states i and j as a function of the nuclear coordinates R you can calculate the vibronic coupling.

Let the states be [tex] |i,R\rangle [/tex] and [tex]|j,R\rangle[/tex], the coupling matrix element is given as

[tex] \langle j,R | \partial /\partial R |i, R\rangle [/tex].

This can be done with some quantum chemistry programs like e.g. MOLPRO (at least it was possible some 10 years ago when I last used it).

But probably your main problem is that you don't know what a vibronic coupling is exactly?

A by now classic article on that topic is:

H. Koppel, W. Domcke, L. S. Cederbaum, Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation, Advances in Chemical Physics 57, 59 (1984)

- #3

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no, QED certainly doesn't help here.

Once you have calculated the electronic wavefunctions in Born-Oppenheimer approximation of two electronic states i and j as a function of the nuclear coordinates R you can calculate the vibronic coupling.

Let the states be [tex] |i,R\rangle [/tex] and [tex]|j,R\rangle[/tex], the coupling matrix element is given as

[tex] \langle j,R | \partial /\partial R |i, R\rangle [/tex].

This can be done with some quantum chemistry programs like e.g. MOLPRO (at least it was possible some 10 years ago when I last used it).

But probably your main problem is that you don't know what a vibronic coupling is exactly?

A by now classic article on that topic is:

H. Koppel, W. Domcke, L. S. Cederbaum, Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation, Advances in Chemical Physics 57, 59 (1984)

Thanks for the reply DrDu,

I am willing to calculate the phonon-electron & Vibronic couplings so that I can figure out some of the changes in the absorption spectra of doped crystals.

I will highly appreciate if you recommend a book or paper which has done such calculations and applied them on calculations of absorption spectra.

Prosperous Regards,

Mubashir.

- #4

DrDu

Science Advisor

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You may also try:

I. B. Bersuker, V. Z. Polinger

Vibronic Interactions in Molecules and Crystals

Spinger Series in Chemical Physics, Vol. 49, 1989

- #5

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You may also try:

I. B. Bersuker, V. Z. Polinger

Vibronic Interactions in Molecules and Crystals

Spinger Series in Chemical Physics, Vol. 49, 1989

Thanks a lot :)

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