Abstract
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 (Mg2) 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.
Original language | English |
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Article number | 301 |
Journal | European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics |
Volume | 71 |
Early online date | 23 Nov 2017 |
DOIs | |
Publication status | Published - Nov 2017 |
Externally published | Yes |
Keywords
- n/a OA procedure