Chemical bonding variations and electron-phonon interactions

Deng, S. Q.; Simon, A.; Köhler, J.

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Chemical bonding variations and electron-phonon interactions

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Deng, S. Q.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Simon, A.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Köhler, J.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Deng, S. Q., Simon, A., & Köhler, J. (2002). Chemical bonding variations and electron-phonon interactions. Journal of the American Chemical Society, 124(36), 10712-10717.

Cite as: https://hdl.handle.net/21.11116/0000-000E-F2BB-E

Abstract

A new functional, Psib(Phi), of an electronic state in solids
based on the bonding indicator B(tau,tau') in terms of
Mulliken's electron partitioning approach has been introduced.
Using Psib(Phi), the bonding variations of an electronic state
caused by electron-phonon coupling can be studied. With this
proposed approach, the differences between the "flat band"
states for Hg in coupling to the phonons and the peaklike
structure of electron-phonon coupling constants in the q space
are well explained.