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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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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|Date:||28 September 2011|
|Institutions:||Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich|
|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|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||23 Oct 2012 06:34|
|Last Modified:||13 Mar 2014 19:19|