Bending modes of SiO2 and GeO2 in solid argon

Andrews, Lester; McCluskey, Matthew

doi:10.1016/0022-2852(92)90042-m

Cited by 27 publications

(24 citation statements)

References 15 publications

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“…This blue shift is comparable to that observed in the IR spectra of SiO 2 (versus SiO) of 198 cm −1 , where the band at 1380 cm −1 corresponds to the antisymmetric stretch fundamental ν AS of linear silicon dioxide. 57 Hence, band A is assigned to the ν AS mode of a linear O-Al-O structure, similar to the ground state structures reported for the analog group III oxides BO 2 − and GaO 2 − . 58,59 A linear structure was also derived from APE spectra, which reveal the IR-inactive symmetric stretching mode in the form of a hot band at 680 ± 60 cm −1 .…”

Section: Monoaluminum Oxide Anionssupporting

confidence: 74%

“…22 In the isoelectronic SiO ( 1 Σ + ) this band is observed 225 cm −1 higher in energy at 1182 cm −1 . 57 The experimental IRPD spectrum of D 2 -tagged AlO 2 − exhibits a single band at 1134 cm −1 (A), blue-shifted by 177 cm −1 with respect to band A in the AlO − spectrum. This blue shift is comparable to that observed in the IR spectra of SiO 2 (versus SiO) of 198 cm −1 , where the band at 1380 cm −1 corresponds to the antisymmetric stretch fundamental ν AS of linear silicon dioxide.…”

Section: Monoaluminum Oxide Anionsmentioning

confidence: 96%

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Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Song

Fagiani

Gewinner

et al. 2016

The Journal of Chemical Physics

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We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono-and dialuminum oxide anions. The infrared photodissociation spectra of D 2 -tagged AlO 1-4 − and Al 2 O 3-6 − are measured in the region from 400 to 1200 cm −1 . Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al 2 O 3-6 − anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO 3 − . Terminal Al-O stretching modes are found between 1140 and 960 cm −1 . Superoxo and peroxo stretching modes are found at higher (1120-1010 cm −1 ) and lower energies (850-570 cm −1 ), respectively. Four modes in-between 910 and 530 cm −1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O) 2 -Al ring. Published by AIP Publishing. [http://dx

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Section: Monoaluminum Oxide Anionssupporting

confidence: 74%

Section: Monoaluminum Oxide Anionsmentioning

confidence: 96%

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Song

Fagiani

Gewinner

et al. 2016

The Journal of Chemical Physics

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“…The molecule was predicted to have a very acute NSiN bond angle (83.7°). The N-N bond distance of 2.408 Å is slightly longer than that in cis-(NO) 2 29,30 The 1427.7 cm -1 band is about 10.5 cm -1 blue shifted from that of SiO 2 and is assigned to the NNSiO 2 complex. Present B3LYP calculations on NNSiO 2 predicted a van der Waals complex with a T-shaped C 2V structure.…”

Section: Resultsmentioning

confidence: 98%

Reactions of Silicon Atoms with NO. Experimental and Theoretical Characterization of Molecules Containing Si, N, and O

Zhou

Jiang

2004

J. Phys. Chem. A

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Reactions of silicon atoms with NO molecules in solid argon have been studied using matrix isolation infrared absorption spectroscopy. The reaction products were identified via isotopic substitutions ( 15 N 16 O, 14 N 18 O, and mixtures) and comparison with density functional calculations of isotopic frequencies. Three different SiNO isomers: SiNO, NSiO, and Si-η 2 -NO were identified. The Si(NO) 2 and SiNSiO molecules also were formed on annealing. The SiNO, Si(NO) 2 , and NSiO molecules decomposed to form the SiO and SiO 2 oxides and the NNSiO 2 van der Waals complex upon broad band irradiation.

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“…Available experimental data are included for comparison. 23,24,[29][30][31][32][33][34] Of the 20 diatomic and triatomic species investigated, experimentally determined vibrational frequencies were available for 14 molecules. The harmonic vibrational frequencies for the triatomics are listed for the symmetric stretch ( 1 ), the bending mode ( 2 ), and the asymmetric stretch ( 3 ).…”

Section: B Harmonic Vibrational Frequenciesmentioning

confidence: 99%

Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine

Brinkmann¹,

Tschumper²,

Schaefer³

1999

The Journal of Chemical Physics

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The adiabatic electron affinities of five second row atoms ͑Al, Si, P, S, Cl͒ and their monoxides and dioxides were determined using six different density functional or hybrid Hartree-Fock/density functional methods. The 15 species selected form a convenient closed set for which reliable experimental electron affinities exist for 13 of the species. Zero-point vibrational energy corrected electron affinities are also reported. Equilibrium geometries and vibrational frequencies were determined with each density functional method. The method based on the Becke exchange functional and the Lee-Yang-Parr correlation ͑BLYP͒ functional reproduced the experimental electron affinities most accurately, having an average absolute error of 0.15 eV. Using this functional, the electron affinities were predicted for SiO and SiO 2 , molecules for which electron affinities are not known experimentally, as 0.11 eV and 2.03 eV, respectively. It is concluded that the accuracy observed for density functional theory methods applied to first row atoms and molecules extends to molecules containing second row atoms and that density functional theory continues to provide a computationally affordable means of producing electron affinities reliable to within a few tenths of an eV of definitive experimental values.

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Bending modes of SiO2 and GeO2 in solid argon

Cited by 27 publications

References 15 publications

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Reactions of Silicon Atoms with NO. Experimental and Theoretical Characterization of Molecules Containing Si, N, and O

Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine

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