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Matrix isolation ESR and theoretical studies of metal phosphides


Fuller, RO and Chandler, GS and Davis, JR and McKinley, AJ, Matrix isolation ESR and theoretical studies of metal phosphides, The Journal of Chemical Physics, 133, (16) Article 164311. ISSN 0021-9606 (2010) [Refereed Article]

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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Fuller, RO Chandler, GS Davis, JR McKinley, AJ, 2010. Matrix isolation ESR and theoretical studies of metal phosphides, The Journal of Chemical Physics, 133, (16) Article 164311. and may be found at

DOI: doi:10.1063/1.3491501


The ZnP, Z67nP, CdP, C111dP, and C113dP radicals have been formed by laser ablation of the metal with GaP pressed into the metal surface, isolated in an inert neon matrix at 4.3 K and their electronic structure was established using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnP/Z67nP, g⊥=1.9982(2), A⊥(P)=111(6) MHz, A⊥(Z67n)=160(2) MHz, and D=−29 988(3) MHz and estimates were made for the following ZnP/Z67nP magnetic parameters: g∥=1.9941(2), A∥(P)=−5(6) MHz, and A∥(Z67n)=180(50) MHz. The following magnetic parameters for CdP/C111dP/C113dP were determined experimentally: g⊥=1.9963(2), A⊥(P)=97(3) MHz, A⊥(C111d)=862(3) MHz, and A⊥(C113d)=902(3) MHz. Evidence for the formation of the MgP radical was also obtained and an approximate hyperfine coupling constant of A⊥(P)=157(6) MHz was determined. The low-lying electronic states of ZnP and MgP were also investigated using the multiconfigurational self-consistent field technique. Potential energy surfaces, binding energies, optimized bond lengths, energy separations, and dissociation energies have been determined. Both radicals are found to have 𝛴4− ground states with a leading configuration at re of 10𝜎211𝜎25𝜋15𝜋112𝜎1 for ZnP and 7𝜎28𝜎23𝜋13𝜋19𝜎1 for MgP. Significant mixing to this state is calculated for MgP.

Item Details

Item Type:Refereed Article
Keywords:metal phosphides, electron spin resonance, spectroscopy, EPR
Research Division:Chemical Sciences
Research Group:Inorganic chemistry
Research Field:Metal cluster chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Fuller, RO (Dr Rebecca Fuller)
ID Code:153932
Year Published:2010
Web of Science® Times Cited:11
Deposited By:Chemistry
Deposited On:2022-10-17
Last Modified:2022-11-21
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