NDLI: One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar$_{ n }$ Excited Clusters: Absorption Spectra

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One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar$_{ n }$ Excited Clusters: Absorption Spectra

Content Provider	Springer Nature Link
Author	Salem, F. Ben Ben El Hadj Rhouma, Mounir Khelifi, Neji
Copyright Year	2012
Abstract	We present pseudo-potential calculations of geometrical structures of stable isomers of LiAr$_{ n }$ clusters with both an electronic ground state and excited states of the lithium atom. The Li atom is perturbed by argon atoms in LiAr$_{ n }$ clusters. Its electronic structure obtained as the eigenfunctions of a single-electron operator describing the electron in the field of a Li$^{+}$Ar$_{ n }$ core, the Li$^{+}$ and Ar atoms are replaced by pseudo-potentials. These pseudo-potentials include core-polarization operators to account for the polarization and correlation of the inert core with the valence Lithium electron [J Chem Phys 116, 1839 1]. The geometry optimization of the ground and excited states of LiAr$_{ n }$ (n = 1–12) clusters is carried out via the Basin-Hopping method of Wales et al. [J Phys Chem 101, 5111 2; J Chem Phys 285, 1368 3]. The geometries of the ground and ionic states of LiAr$_{ n }$ clusters were used to determine the energy of the high excited states of the neutral LiAr$_{ n }$ clusters. The variation of the excited state energies of LiAr$_{ n }$ clusters as a function of the number of argon atoms shows an approximate Rydberg character, corresponding to the picture of an excited electron surrounding an ionic cluster core, is already reached for the 3s state. The result of optical transitions calculations shows that the absorption spectral features are sensitive to isomer structure. It is clearly the case for transitions close to the 2p levels of Li which are distorted by the cluster environment.
Starting Page	115
Ending Page	131
Page Count	17
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	23
Issue Number	1
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2012-01-05
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Clusters Pseudo-potential methods Core-polarization operators Basin-Hopping method Rydberg states Optical transitions Physical Chemistry Inorganic Chemistry Catalysis
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

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