Publication: Theoretical studies in the molecular Platonic solids: Pure and mixed carbon, nitrogen, phosphorus, and silicon tetrahedranes

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Title	Theoretical studies in the molecular Platonic solids: Pure and mixed carbon, nitrogen, phosphorus, and silicon tetrahedranes
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2011
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	Tetrahedranes; Carbon/nitrogen/phosphorus/silicon derivatives; Enthalpy of formation; Adiabatic ionization energy; Electron affinity
Link	http://dx.doi.org/10.1038/npre.2011.6299.1
Abstract	Calculations were conducted at the G4MP2 and G4 composite method levels of theory on the 35 potential carbon, nitrogen, silicon, and phosphorus tetrahedrane derivatives with the general form CaNbSicPdH(4-b-d) (where a+b+c+d=4). At both levels of theory, optimized electronic ground state neutral singlet gas phase (298.15 K, 1 atm) geometries were obtained for 24 of the 35 possible C/N/Si/P tetrahedrane derivatives. Corresponding enthalpies of formation were calculated using the atomization method. Triplet state neutral tetrahedron starting geometries for all compounds either resulted in cage opening or failed to converge. Only 9 cationic and 3 anionic forms converged to stable geometries that retained the tetrahedron cage and were absent imaginary frequencies, thereby allowing the calculation of adiabatic ionization energies and electron affinities.