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First principles calculations on structure, bonding, and vibrational frequencies of SiP2

Bachhuber, Frederik and Rothballer, J. and Pielenhofer, F. and Weihrich, Richard (2011) First principles calculations on structure, bonding, and vibrational frequencies of SiP2. The Journal of Chemical Physics.

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Abstract

Pyrite type SiP2 is reinvestigated by first principles calculations on various levels of functionals including local density approximation, generalized gradient approximation, Becke-Lee-Yang-Parr hybrid functional, and the Hartree-Fock method. SiP2 is seen as a model compound with molecular [P–P] entities and [SiP6] octahedra. Structure and bonding are addressed by electronic structure ...

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Item Type:Article
Date:28 September 2011
Institutions:Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identification Number:
ValueType
10.1063/1.3633951DOI
Classification:
NotationType
31.15.aePACS
31.15.E-PACS
33.20.TpPACS
31.15.xrPACS
33.15.DjPACS
33.20.FbPACS
Keywords:ab initio calculations, bond lengths, density functional theory, gradient methods, HF calculations, molecular configurations, Raman spectra, silicon compounds, vibrational state
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Martin Schnabl
Deposited On:23 Oct 2012 06:34
Last Modified:13 Mar 2014 19:19
Item ID:26513
Owner Only: item control page
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