Band Spectra of Magnesium Oxide and Hydroxide between 4000 and 3600

Pešić, D. S.; Gaydon, A. G.

doi:10.1088/0370-1328/73/2/313

Cited by 38 publications

(5 citation statements)

References 8 publications

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“…The dissociation energy of MgOMg into MgO ( 1 S + ) and Mg ( 1 S) is calculated to be 3.3 eV. 4 This is almost the same as the 'quite uncertain' dissociation energy of 3.5 eV quoted for MgO by Huber 3 O are also stable species. [12][13][14][15][16] The peak intensity observed for Mg 2 O + in the time-of-flight mass spectra was unusually high and this agrees well with the theoretical prediction of the exceptional stability of the neutral Mg 2 O species.…”

Section: Introductionmentioning

confidence: 57%

“…When magnesium is excited in an arc or flame, a complex band system is observed in the extreme violet between 360 and 400 nm. In 1958 these bands were obtained and examined by Pesic and Gaydon, 3 who assigned some bands as being carried by MgOH, and who suggested that other bands that they observed are likely due to a polyatomic emitter; they stated ''The species which can be expected are MgO 2 , Mg 2 O and Mg 2 O 2 ''. In the light of our predictions it is clear that Mg 2 O is a strong candidate for some of these bands, and that further study of them, based on our predictions, is warranted.…”

Section: Discussionmentioning

confidence: 99%

“…They are mainly symmetric and antisymmetric linear combinations of the magnesium 3s orbitals. 3 A 0 in the C s group), and the two states were included with equal weights. The CI expansion of the CASSCF wave function starting from the CAS(10,12) orbitals was generated within the internally contracted method with single and double substitutions (MRCISD) from each reference determinant.…”

Section: Ab Initio Calculations 21 Potential Energy and Dipole Momenmentioning

confidence: 99%

“…3 In a theoretical study, Boldyrev et al [4][5][6] investigated the structure and stability of some neutral and ionic hypermagnesium species. In earlier papers on diatomic alkaline-earth oxides, [7][8][9][10] ; MgO does not possess a conventional double bond.…”

Section: Introductionmentioning

confidence: 99%

“…The only experimental studies of Mg 2 O are a very recent mass spectroscopic detection of Mg 2 O in helium droplets, 2 and a possible detection more than 50 years ago of an absorption spectrum in the extreme violet region between 360 and 400 nm. 3 In a theoretical study, Boldyrev et al [4][5][6] investigated the structure and stability of some neutral and ionic hypermagnesium species. In earlier papers on diatomic alkaline-earth oxides, [7][8][9][10] it was shown that MgO has charges closer to Mg + and O À , instead of Mg 2+ and O 2À ; MgO does not possess a conventional double bond.…”

Section: Introductionmentioning

confidence: 99%

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The predicted spectrum of the hypermetallic molecule MgOMg

Ostojić

Bunker

Schwerdtfeger

et al. 2011

Phys. Chem. Chem. Phys.

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The predicted spectrum of the hypermetallic molecule MgOMg Ostojic, B.; Bunker, P.R.; Schwerdtfeger, P.; Assadollahzadeh, B.; Jensen, P. The present study of MgOMg is a continuation of our theoretical work on Group 2 M 2 O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear 1 S + g ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has 3 S + u symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.

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Section: Introductionmentioning

confidence: 57%

Section: Discussionmentioning

confidence: 99%

Section: Ab Initio Calculations 21 Potential Energy and Dipole Momenmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The predicted spectrum of the hypermetallic molecule MgOMg

Ostojić

Bunker

Schwerdtfeger

et al. 2011

Phys. Chem. Chem. Phys.

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Theoretical Rotational and Vibrational Spectral Data for the Hypermagnesium Oxide Species Mg₂O and Mg₂O⁺

Flint,

Westbrook,

Fortenberry

2024

ChemPhysChem

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While magnesium is astronomically observed in small molecules, it largely serves as a contributor to silicate grains, though how these grains form is not well‐understood. The smallest hypermagnesium oxide compounds (Mg2O/Mg2O+) may play a role in silicate formation, but little vibrational reference data exist. As such, anharmonic spectroscopic data are computed for X 1Σ+g Mg2O, ã 3Σ+u Mg2O, and X2Σ+g Mg2O+ using quartic force fields (QFFs). Explicitly‐correlated coupled‐cluster QFFs for the neutral species perform well, implying that full multireference treatment may not be necessary for such systems if enough electron correlation is included. Equation‐of‐motion ionization potential (EOMIP) methods for X2Σ+g Mg2O+ QFFs circumvent previous symmetry breaking issues even in explicitly‐correlated coupled‐cluster results, motivating the need for EOMIP treatments at minimum for such systems. All three species are found to have high‐intensity vibrational frequencies. Even so, the highly intense fundamental (X 1Σ+g Mg2O: 894.7 cm‐1/11.18 μm; ã 3Σ+u Mg2O: 915.0 cm‐1/10.91 μm) for either neutral state may be astronomically obscured by the polycyclic aromatic hydrocarbon 11.2 μm band. Mg2O+ may be less susceptible to such obfuscation, and its ν1 intensity is computed to be a massive 4793 km mol‐1.

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