2016
DOI: 10.1007/s00214-016-2026-2
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The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH -

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Cited by 27 publications
(8 citation statements)
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“…Previous best theoretical estimates of the equilibrium distance of AlH in its X 1 ∑ + state were 1.6510 å by Shi et al, 1.6454 å by Karton and Martin, 1.635 å by Wells and Lane, 1.6465 å by Brown and Wasylishen, and 1.647 å by Ferrante et al . The best predicted binding energy D e for the X 1 ∑ + state of AlH is close to the experimental value of 25,490(80) cm −1 derived by Baltayan and Nedelec . For the AlH and AlD isotopologues, the adiabatic equilibrium internuclear distance r e is predicted in this work to be longer than the Born‐Oppenheimer counterpart by 0.00057 and 0.00029 å, respectively.…”
Section: Resultssupporting
confidence: 85%
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“…Previous best theoretical estimates of the equilibrium distance of AlH in its X 1 ∑ + state were 1.6510 å by Shi et al, 1.6454 å by Karton and Martin, 1.635 å by Wells and Lane, 1.6465 å by Brown and Wasylishen, and 1.647 å by Ferrante et al . The best predicted binding energy D e for the X 1 ∑ + state of AlH is close to the experimental value of 25,490(80) cm −1 derived by Baltayan and Nedelec . For the AlH and AlD isotopologues, the adiabatic equilibrium internuclear distance r e is predicted in this work to be longer than the Born‐Oppenheimer counterpart by 0.00057 and 0.00029 å, respectively.…”
Section: Resultssupporting
confidence: 85%
“…It lends credence to the equilibrium AlH bond length r e predicted in this work. In previous (recent) theoretical work, the constant B 0 for the X 1 ∑ + state of AlH was predicted to be 6.4027 cm −1 [MRCI/aug‐cc‐pV6Z], 6.319 cm −1 [CCSD(T)/cc‐pCV5Z], and 6.2963 cm −1 [CCSDTQ/aug‐cc‐pVQZ] …”
Section: Resultsmentioning
confidence: 99%
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