On the quest for a molecular vibration whose absolute intensity is described solely by fluctuations of atomic dipoles: Can we find it?

Spectrochim Acta A Mol Biomol Spectrosc

Department of Chemistry, Federal University of Technology - Paraná, 84.017-220, Ponta Grossa, PR, Brazil. Electronic address:

Published: April 2023

The conditions for a molecular vibration to be active in the infrared spectrum while its absolute intensity is described solely by fluctuations of atomic dipoles are presented. A quick recipe of features of such a system is presented, to guide the seek for it. If such a system can be found, it will then be proved that population analyses based solely on a point-charge approximation are unrealistic as they cannot properly describe this intensity, a real, measurable, unambiguous property.

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http://dx.doi.org/10.1016/j.saa.2023.122321DOI Listing

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