Theoretical calculation of polarizability isotope effects View Full Text


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Article Info

DATE

2017-02-22

AUTHORS

Félix Moncada, Roberto Flores-Moreno, Andrés Reyes

ABSTRACT

We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of method by calculating the polarizability isotope effect for 20 molecules. A good correlation between theoretical and experimental data is found. Further analysis of the results reveals that the change in the polarizability of a X-H bond upon deuteration decreases as the electronegativity of X increases. Our investigation also reveals that the molecular polarizability isotope effect presents an additive character. Therefore, it can be computed by counting the number of deuterated bonds in the molecule. More... »

PAGES

90

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-017-3236-9

DOI

http://dx.doi.org/10.1007/s00894-017-3236-9

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1083859461

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/28229340


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