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First principles electron-correlated calculations of optical absorption in magnesium clusters

Shinde, Ravindra and Shukla, Alok (2017) First principles electron-correlated calculations of optical absorption in magnesium clusters. In: EUROPEAN PHYSICAL JOURNAL D, 71 (11).

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Official URL: http://dx.doi.org/10.1140/epjd/e2017-80356-6


In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg-n (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg-2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the SPRINGER, 233 SPRING ST, NEW YORK, NY 10013 USA
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 23 Dec 2017 06:22
Last Modified: 23 Dec 2017 06:22
URI: http://eprints.iisc.ac.in/id/eprint/58517

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