Zobrazeno 1 - 10
of 116
pro vyhledávání: '"K H, Johnson"'
Publikováno v:
ECS Journal of Solid State Science and Technology. 1:R87-R91
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b46f30cb442bbb84566bb7c7f8a64545
https://doi.org/10.1149/2.014203jss
https://doi.org/10.1149/2.014203jss
Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF-Xα scattered-wave method
Autor:
K. H. Johnson, Cary Y. Yang
Publikováno v:
International Journal of Quantum Chemistry. 10:159-165
The rigorous application of multiple-scattering theory to contiguous nonoverlapping truncated atomic spheres leads to a molecular-orbital secular determinant which is identical to that solved in the overlapping-sphere SCF-X..cap alpha.. scattered-wav
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24fecf157998b8b2b06c1ea3d89eef23
https://doi.org/10.1002/qua.560100817
https://doi.org/10.1002/qua.560100817
Autor:
K. H. Johnson, U. Wahlgren
Publikováno v:
International Journal of Quantum Chemistry. 6:243-255
Electronic structures of the tetrahedral transition-metal complexes MnO4- and Ni(CO)4 and square-planar complex CuCl42- have been calculated, from first principles, by the self-consistent-field Xα scattered-wave (“multiple-scattering”) method. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d207df794aea9f184a3b25d94ba1c61
https://doi.org/10.1002/qua.560060626
https://doi.org/10.1002/qua.560060626
Autor:
K. H. Johnson, John W. D. Connolly
Publikováno v:
International Journal of Quantum Chemistry. 4:813-825
A systematic theoretical investigation of the electronic structures of intermetallic compounds having the cesium chloride type crystal structure has been undertaken. The relativistic Korringa-Kohn-Rostoker (KKR) method of energy band theory has been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f83a9ef6f4fdf13d458e2de389df29d7
https://doi.org/10.1002/qua.560040745
https://doi.org/10.1002/qua.560040745
Autor:
K. H. Johnson
Publikováno v:
International Journal of Quantum Chemistry. 7:347-351
Recent applications of the SCF-Xα scattered–wave method to metal coordination systems, biological molecules, and localized states in complex solids are outlined.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44cb0f18dba5586d930425d64fb31f0b
https://doi.org/10.1002/qua.560070742
https://doi.org/10.1002/qua.560070742
Autor:
K. H. Johnson, R. P. Messmer
Publikováno v:
International Journal of Quantum Chemistry. 10:147-153
A review of recent applications of the SCF-Xα scattered-wave (SW) method to prototype clusters and complexes of importance in homogeneous, heterogeneous, and biological catalysis is presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae0c1fa1c8fbcf7676a0d1f5bdbb06a8
https://doi.org/10.1002/qua.560100815
https://doi.org/10.1002/qua.560100815
Autor:
K. H. Johnson
Publikováno v:
International Journal of Quantum Chemistry. 5:153-164
The scattered-wave approach to molecular-orbital theory is generalized to the case where the one-electron potential can be represented by a model nonlocal operator which is dependent on the orbital energy and angular-momentum components. In its most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35fba56ea0c212f707ee627e336eb08b
https://doi.org/10.1002/qua.560050717
https://doi.org/10.1002/qua.560050717
Autor:
K. H. Johnson
Publikováno v:
International Journal of Quantum Chemistry. 12:39-60
It is shown that the concept of electronegativity, originally viewed as a virtually constant characteristic of an atom, can be generalized to the individual molecular orbitals of aggregates of atoms, utilizing the self-consistent field X-alpha (SCF-X
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73c35934935aecb8f12b36e2363d03f2
https://doi.org/10.1002/qua.560120809
https://doi.org/10.1002/qua.560120809
Autor:
K. H. Johnson
Publikováno v:
International Journal of Quantum Chemistry. 2:233-242
In previous work a Green's function method has been developed for the calculation of the bound one-electron eigenstates of a polyatomic molecule. This technique is now extended to the problem of determining the bound states associated with substituti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7b2e8d289753aedc8c7024d355bee06
https://doi.org/10.1002/qua.560020723
https://doi.org/10.1002/qua.560020723
Autor:
K. H. Johnson, F. C. Smith
Publikováno v:
International Journal of Quantum Chemistry. 5:429-441
The scattered-wave model, a new approach to calculating the electronic structures of complex polyatomic molecules and polyatomic clusters in solids, is illustrated for the case of the sulfate ion. The generation of self-consistent Hartree-Fock-Slater
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5e28c166f99e4af22a6115c033aaf49
https://doi.org/10.1002/qua.560050851
https://doi.org/10.1002/qua.560050851