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Theoretical study of the geometry of Mn5 (1988)

Shillady, D. D. ; Jena, P. ; Rao, B. K. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 34 (1988), S. 231-236

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The geometry of Mn5 in rare gas matrices has been proposed to be a planar pentagon with 25 unpaired electrons. Simple unrestricted Hartree-Fock (UHF) calculations have been carried out using a basis of STO-6G for 1s, 2s, and 2p orbitals with STO-4G for 3s, 3p, 3d, 4s, and 4p in the HONDO5 program. The structure is optimized at the UHF level using the analytic gradient formalism for a planar pentagon. Binding energies and spinmixing are given for the optimized structure.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560340827

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