Journal ArticleDOI
ESR matrix isolation investigation of the aluminum hydride radical cation−AlH+
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TLDR
In this article, the AlH+ radical cation has been trapped in a neon matrix at 4 K and studied via electron spin resonance spectroscopy (ESR) via rare gas matrix isolation ESR.Abstract:
The AlH+ radical cation has been trapped in a neon matrix at 4 K and studied via electron spin resonance spectroscopy (ESR). The magnetic parameters are Al: A∥=1009(3), A⊥=877(3) and H: A∥=A⊥=283(3) MHz; g∥=2.002(1) and g⊥=2.000(1). The isotropic and dipolar hyperfine components were calculated from ab initio CI and SCF type wave functions for comparison with experimental results. AlH+ is the first paramagnetic molecular cation studied via rare gas matrix isolation ESR spectroscopy.read more
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Journal ArticleDOI
NHCs in Main Group Chemistry.
Vitaly Nesterov,Dominik Reiter,Prasenjit Bag,Philipp Frisch,Richard Holzner,Amelie Porzelt,Shigeyoshi Inoue +6 more
TL;DR: A general overview of the chemistry of low-coordinate main group element compounds, basic synthetic approaches, key features of NHC-main group element adducts, and might be useful for the broad research community are given.
Journal ArticleDOI
An experimental procedure for ESR studies of rare gas matrix isolated molecular cation radicals: 12CO+, 13CO+, 14NH3+, and 15NH3+
Lon B. Knight,Jhobe Steadman +1 more
TL;DR: In this paper, a generally applicable technique is described that enables the ESR study of molecular cation radicals isolated in neon matrices at 4 K. This technique is applied to the following radical cations: 12CO+, 13CO+, 14NH3+, 15NH3+ and 16NH3+.
Journal ArticleDOI
Abinitio calculations of low lying states of the BH+ and AlH+ ions
TL;DR: In this paper, the potential energy, electric dipole and transition dipole moment functions have been calculated from MC-SCF wave functions for the X, A, and B′ states of the BH+ and AlH+ ions.
Journal ArticleDOI
ESR investigation of matrix isolated B 16 O and B 17 O radicals: Comparison of nuclear hyperfine structure with ab initio calculations
TL;DR: In this article, an extensive ESR investigation of the 2Σ B16O and B17O radicals in rare gas matrices has been conducted and several different trapping sites in neon matrices have been found and investigated as a function of temperature over the range 3-10 K both during and after deposition.
Journal ArticleDOI
Reinvestigation of the aluminum hydride (AlH+ and AlD+) cation radicals by ESR in argon matrices at 4 K: Generation by reactive laser sputtering
TL;DR: In this article, the ESR spectra of the divalent neutral aluminum radical AlHOH have been analyzed for argon matrices at 4 K with an anomalous large Al hyperfine interaction (hfi) with Aiso and Adip values of 1586(2) and 49(1) MHz, respectively.
References
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Journal ArticleDOI
PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides
Wilfried Meyer,Pavel Rosmus +1 more
TL;DR: In this paper, a systematic investigation of the ground state potential curves and dipole moment functions has been performed for the diatomic hydrides LiH to HCl on the basis of variational configuration interaction wavefunctions PNO-CI and the coupled electron pair approximation CEPA.
Journal ArticleDOI
Gauge invariance of the g tensor
TL;DR: In this paper, the usual theory of g values cannot be applied to molecules as it is not gauge-invariant Dirac's wave equation, and a general expression is obtained for the principal g values of a molecule in an orbitally non-degenerate state.
Journal ArticleDOI
Thermodynamic Study of Al2O3 Using a Mass Spectrometer
TL;DR: The evaporation of alumina under nearly neutral conditions in tungsten and molybdenum Knudsen cells has been investigated by mass spectrometric methods.
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