Beryllium Borohydride, LCAO-MO Calculations.
نویسندگان
چکیده
منابع مشابه
Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases
Quantum chemical computational procedures, like LCAOMO theory and quantum similarity, use non orthogonal function basis sets, which define finite dimensional subspaces of a Hilbert space. Based on the original overlap metric matrices, generated by the chosen finite non orthogonal basis sets, there are several symmetrical overlap and basis set transformations possible. This study tries to find o...
متن کاملA first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemi...
متن کاملThe electronic structure of Be and BeO: benchmark EMS measurements and LCAO calculations
School of Chemistry, Physics and Earth Science, Flinders University of South Australia, GPO Box 2100, Adelaide SA 5001, Australia Defence Science & Technology Organisation, PO Box 44, Pyrmont NSW 2009, Australia Institute of Nanoscale Technology, University of Technology Sydney, PO Box 123, Broadway, NSW 2007, Australia Abstract The electronic band structures of Be and BeO have been measured by...
متن کاملComparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces
R. A. Evarestov,1,2 E. A. Kotomin,1,3 Yu. A. Mastrikov,1 D. Gryaznov,1 E. Heifets,4 and J. Maier1 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany 2Department of Quantum Chemistry, St. Petersburg University, 198504 St. Peterhof, Russia 3Institute for Solid State Physics, University of Latvia, Kengaraga Str. 8, Riga LV-1063, Latvia 4Materials and Phy...
متن کاملMO calculations of some thymine radicals at the INDO level.
The results of MO INDO calculations of some thymine radicals are presented. These include as well as the hydrogen addition radicals the hydroxyl addition radicals to C5 and to C6 of the C5=C6 double bond of the thymine molecule. The radicals resulting from hydrogen abstraction from the methyl group and from the nitrogen N1 are also studied. Except for radicals where the main spin density is loc...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1968
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.22-0867