Theoretical rovibrational characterization of HAlNP: Weak bonding but strong intensities

Fortenberry, Ryan C.; Trabelsi, Tarek; Francisco, Joseph S.

doi:10.1016/j.jms.2021.111422

Cited by 2 publications

(3 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Interestingly, experimental 11,33 studies have determined AlOH to be a linear molecule, while the use of extensive theoretical calculations predicts a bent structure, showing the difficulty in treating this molecule computationally. 1,34,35 This uncertainty showed the need for increased investigation of other ABMs such as AlOH, 1,35 AlNX (X = S, O), 21 AlOP, 20 AlSO, 22 AlCH, 36 AlNCO, 2 AlSiO, 37 AlSO 2 , 3 HAlNP, 38 HOAlO, 35 AlNH 2 , 39 and AlOH 2 . 40 It should be noted that most of the studied species are not yet experimentally accessible, and their formation mechanisms are unclear.…”

Section: Ground State and Spectroscopic Propertiesmentioning

confidence: 99%

“…Using accurate theoretical methods such as standard and explicitly correlated coupled cluster theory (CCSD(T) and CCSD(T)-F12) and multireference methods such multireference configuration interaction (MRCI), it became clear that the potential along the bending angle of AlOH is flat, and the molecule may be characterized as “floppy” with a small bending mode frequency (ω 2 < 150 cm –1 ) due to the heavy aluminum atom. Interestingly, experimental , studies have determined AlOH to be a linear molecule, while the use of extensive theoretical calculations predicts a bent structure, showing the difficulty in treating this molecule computationally. ,, This uncertainty showed the need for increased investigation of other ABMs such as AlOH, , AlNX (X = S, O), AlOP, AlSO, AlCH, AlNCO, AlSiO, AlSO 2 , HAlNP, HOAlO, AlNH 2 , and AlOH 2 . It should be noted that most of the studied species are not yet experimentally accessible, and their formation mechanisms are unclear.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Spectroscopy and Photochemistry of Aluminum-Bearing Species in the Universe

Trabelsi,

Esposito,

Francisco

2023

Acc. Chem. Res.

Self Cite

View full text Add to dashboard Cite

Metrics & MoreArticle Recommendations CONSPECTUS: Metal-bearing molecules impact the chemical and physical environment of many astronomical sources such as the circumstellar envelopes of large asymptotic giant branch and red supergiant stars, the interstellar medium, and planetary atmospheres (e.g., ablation of ∼20 tons per day into the Earth's upper atmosphere). In recent decades, the number of successfully detected metal-containing molecules has increased via rotational spectroscopic observations, which are driven by theoretical and experimental investigations. Following formation, the ultimate fate of each species (stabilization, dissociation, etc.) is determined by its electronic structure and electronic spectroscopic properties as it encounters the pervasive radiation fields in the vacuum of space. Studying these properties can evince the possibility of detection and predict the impact each molecule has on its surrounding environment. Aluminum, one of the most abundant elements and metals, is distributed throughout the universe as a constituent of gas-phase molecules (e.g., AlO, AlOH, AlCl, etc.) as well as condensed onto solid dust grains such as Al 2 O 3 . Free gas-phase aluminum-bearing molecules are synthesized by nonthermal equilibrium processes such as shocks and pulsations near the stellar photosphere or via the reaction of molecules on the surface of dust grains. Recent investigations in our research group utilizing quantum chemical methods, such as coupled cluster (CCSD(T) and CCSD(T)-F12) and multireference configuration interaction (MRCI) with large basis sets, have explored a wide breadth of spectroscopy and photochemistry of small (triatomic and tetratomic) aluminum-bearing molecules,

show abstract

Section: Ground State and Spectroscopic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Spectroscopy and Photochemistry of Aluminum-Bearing Species in the Universe

Trabelsi,

Esposito,

Francisco

2023

Acc. Chem. Res.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Finally, molecules not belonging to these main categories include an extensive study of the rovibrational spectra of several TiO isotopologs [61], the electronic spectra of C 3 isotopologs with one 13 C [74], a quantum-chemical study of HAlNP [56], an extension of the hyperfine characterization of NH 2 D and NHD 2 [60], the rotational spectroscopy of symmetrically deuterated isotopologs of NH 3 -H 2 [63], and an infrared spectroscopic characterization of SeC 3 Se [75].…”

Section: Papers In This Vsimentioning

confidence: 99%