NDLI: Photoabsorption in sodium clusters: first principles configuration interaction calculations

Content Provider	Springer Nature Link
Author	Priya, Pradip Kumar Rai, Deepak Kumar Shukla, Alok
Copyright Year	2017
Abstract	We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na n , n = 2 − 6), as well as closed-shell cation clusters (Na n +, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum.
Starting Page	1
Ending Page	16
Page Count	16
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	71
Issue Number	5
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-05-23
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Clusters and Nanostructures Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Quantum Physics Quantum Information Technology, Spintronics Spectroscopy/Spectrometry Applications of Nonlinear Dynamics and Chaos Theory
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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