Observation and Characterization of the Hg-O Diatomic Molecule: A Matrix-Isolation and Quantum-Chemical Investigation.
Chemistry
; 29(7): e202202740, 2023 Feb 01.
Article
em En
| MEDLINE
| ID: mdl-36322698
ABSTRACT
Mercuric oxide is a well-known and stable solid, but the diatomic molecule Hg-O is very fragile and does not survive detection in the gas phase. However, laser ablation of Hg atoms from a dental amalgam alloy target into argon or neon containing about 0.3 % of 16 O2 or of 18 O2 during their condensation into a cryogenic matrix at 4â
K allows the formation of O atoms which react on annealing to make ozone and new IR absorptions in solid argon at 521.2â
cm-1 for Hg-16 O or at 496.4â
cm-1 for Hg-18 O with the oxygen isotopic frequency ratio 521.2/496.4=1.0499. Solid neon gives a 529.0â
cm-1 absorption with a small 7.8â
cm-1 blue shift. CCSD(T) calculations found 594â
cm-1 for Hg16 O and 562â
cm-1 for Hg18 O (frequency ratio=1.0569). Such calculations usually produce harmonic frequencies that are slightly higher than the anharmonic (observed) values, which supports their relationship. These observed frequencies have the isotopic shift predicted for Hg-O and are within the range of recent high-level frequency calculations for the Hg-O molecule. Spectra for the related mercury superoxide and ozonide species are also considered for the first time.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article