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• W2078595500 abstract "Computational results are reported for the ground and low-lying excited electronic states of Al3− and Al3 and compared with the available spectroscopic data. In agreement with previous assignments, the six photodetachment transitions observed in the vibrationally resolved 488nm photoelectron spectrum of Al3− are assigned as arising from the ground X̃A1′1(A11) and excited B23 states of Al3− and accessing the ground X̃A1′2(A12) and excited A2″2(B12), A24, and B22 states of Al3 (with C2v labels for D3h states in parentheses). Geometries and vibrational frequencies obtained by PBE0 hybrid density functional calculations using the 6-311+G(3d2f) basis set and energies calculated using coupled cluster theory with single and double excitations and a quasiperturbative treatment of connected triple excitations (CCSD(T)) with the aug-cc-pVxZ {x=D, T, Q} basis sets with exponential extrapolation to the complete basis set limit are in good agreement with experiment. Franck–Condon spectra calculated in the harmonic approximation, using either the Sharp–Rosenstock–Chen method which includes Duschinsky rotation or the parallel-mode Hutchisson method, also agree well with the observed spectra. Possible assignments for the higher-energy bands observed in the previously reported UV photoelectron spectra are suggested. Descriptions of the photodetachment transition between the Al3− and Al3 ground states in terms of natural bond order (NBO) analyses and total electron density difference distributions are discussed. A reinterpretation of the vibrational structure in the resonant two-photon ionization spectrum of Al3 is proposed, which supports its original assignment as arising from the X̃A1′2 ground state, giving an Al3 bond dissociation energy, D0(Al2–Al), of 2.403±0.001eV. With this reduction by 0.3eV from the currently recommended value, the present calculated dissociation energies of Al3, Al3−, and Al3+ are consistent with the experimental data." @default.
• W2078595500 created "2016-06-24" @default.
• W2078595500 creator A5044353080 @default.
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• W2078595500 date "2009-01-12" @default.
• W2078595500 modified "2023-09-27" @default.
• W2078595500 title "A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy" @default.
• W2078595500 cites W1514719551 @default.
• W2078595500 cites W1562748464 @default.
• W2078595500 cites W1615581251 @default.
• W2078595500 cites W1640474527 @default.
• W2078595500 cites W189973564 @default.
• W2078595500 cites W1967127248 @default.
• W2078595500 cites W1971020744 @default.
• W2078595500 cites W1971110467 @default.
• W2078595500 cites W1971661511 @default.
• W2078595500 cites W1975708211 @default.
• W2078595500 cites W1977341534 @default.
• W2078595500 cites W1977529954 @default.
• W2078595500 cites W1981524054 @default.
• W2078595500 cites W1985497734 @default.
• W2078595500 cites W1988557394 @default.
• W2078595500 cites W1994678042 @default.
• W2078595500 cites W1995270611 @default.
• W2078595500 cites W1995705362 @default.
• W2078595500 cites W1997166055 @default.
• W2078595500 cites W1999447325 @default.
• W2078595500 cites W2000500972 @default.
• W2078595500 cites W2001873055 @default.
• W2078595500 cites W2004222811 @default.
• W2078595500 cites W2004367573 @default.
• W2078595500 cites W2006173374 @default.
• W2078595500 cites W2008423326 @default.
• W2078595500 cites W2010790627 @default.
• W2078595500 cites W2014519319 @default.
• W2078595500 cites W2018937156 @default.
• W2078595500 cites W2023561078 @default.
• W2078595500 cites W2026615979 @default.
• W2078595500 cites W2027653583 @default.
• W2078595500 cites W2028530817 @default.
• W2078595500 cites W2029208323 @default.
• W2078595500 cites W2029736388 @default.
• W2078595500 cites W2035751238 @default.
• W2078595500 cites W2036496351 @default.
• W2078595500 cites W2039169147 @default.
• W2078595500 cites W2040687257 @default.
• W2078595500 cites W2043552344 @default.
• W2078595500 cites W2050770997 @default.
• W2078595500 cites W2052550863 @default.
• W2078595500 cites W2053697360 @default.
• W2078595500 cites W2065667435 @default.
• W2078595500 cites W2068486953 @default.
• W2078595500 cites W2071302268 @default.
• W2078595500 cites W2073238900 @default.
• W2078595500 cites W2079216764 @default.
• W2078595500 cites W2082240460 @default.
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• W2078595500 doi "https://doi.org/10.1063/1.3008056" @default.
• W2078595500 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19154025" @default.
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