Ab Initio Hartree-Fock Calculations of Sulfamic Acid
نویسندگان
چکیده
منابع مشابه
NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
متن کاملNMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
متن کاملAb initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride
The theory of PT-odd interactions relevant to existing experimental measurements of the hyperfine structure of TlF is reviewed. We outline a relativistic electronic structure theory based on single-particle four-component Dirac spinors, and implemented using methods borrowed from ab initio quantum chemistry. Numerical calculations are reported of the electronic structure of TlF, some of its che...
متن کاملAn ab initio Hartree-Fock Investigation of Endohedral Sc@C,
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
متن کاملAb initio Hartree-Fock for periodic helical systems
Atom centred ab initio Hartree-Fock is introduced for periodic systems with helical symmetry. Such a structure is decomposed as a product of two crystal sub-groups, one of which being cyclic. This enables the Fock matrix of a finite cluster of cells to be Fourier transformed into a block diagonal form. The diagonalisation is performed on the sub-matrices and the mean field experienced by the ce...
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ژورنال
عنوان ژورنال: Material Science Research India
سال: 2007
ISSN: 0973-3469,2394-0565
DOI: 10.13005/msri/040215