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• W2000234504 endingPage "11394" @default.
• W2000234504 startingPage "11385" @default.
• W2000234504 abstract "Photoelectron spectroscopy and ab initio calculations are used to investigate the electronic structure and chemical bonding of Si5- and Si52- in NaSi5-. Photoelectron spectra of Si5- and NaSi5- are obtained at several photon energies and are compared with theoretical calculations at four different levels of theory, TD-B3LYP, R(U)OVGF, UCCSD(T), and EOM-CCSD(T), all with 6-311+G(2df) basis sets. Excellent agreement is observed between experiment and theory, confirming the obtained ground-state structures for Si5- and Si52-, which are both found to be trigonal bipyramid with D3h symmetry at several levels of theory. Chemical bonding in Si5, Si5-, and Si52- is analyzed using NPA, molecular orbitals, ELF, and NICS indices. The bonding in Si52- is compared with that in the isoelectronic and isostructural B5H52- species, but they are found to differ due to the involvement of electron densities, which are supposed to be lone pairs in the skeletal bonding in Si52-." @default.
• W2000234504 created "2016-06-24" @default.
• W2000234504 creator A5015949314 @default.
• W2000234504 creator A5056078581 @default.
• W2000234504 creator A5058523056 @default.
• W2000234504 creator A5062786033 @default.
• W2000234504 creator A5090730388 @default.
• W2000234504 date "2005-09-30" @default.
• W2000234504 modified "2023-10-17" @default.
• W2000234504 title "Chemical Bonding in Si₅^2- and NaSi₅^- via Photoelectron Spectroscopy and ab Initio Calculations" @default.
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