Zobrazeno 1 - 10
of 95
pro vyhledávání: '"I. Hubač"'
Publikováno v:
International Journal of Quantum Chemistry. 8:293-303
It is shown how to construct highly realistic state correlation diagrams for alternant hydrocarbons in the π-electron approximation based on the Pariser-Parr-Pople (PPP) Hamiltonian. These diagrams display the dependence of the N-electron eigenenerg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbf40ffe8569d0a57c02276dc5cc74d4
https://doi.org/10.1002/qua.560080834
https://doi.org/10.1002/qua.560080834
Publikováno v:
Fundamental World of Quantum Chemistry ISBN: 9781402012860
Fundamental World of Quantum Chemistry
Fundamental World of Quantum Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c05d240d314ad053a5a881b09513ae34
https://doi.org/10.1007/978-94-010-0113-7_16
https://doi.org/10.1007/978-94-010-0113-7_16
Autor:
W. F. van Gunsteren, S. D. Schwartz, I. Hubač, Marco Antonio Chaer Nascimento, R. Daudel, J. Cioslowski, P. R. Taylor, Y. G. Smeyers, J. Rychlewski, H. Ågren, S. Wilson, S. Suhai, E. K. U. Gross, I. Prigogine, K. Hirao, W. N. Lipscomb, Jean Maruani, R. G. Woolley, G. L. Malli, Orlando Tapia, M. P. Levy, P. G. Mezey, D. Avnir, R. McWeeny
Publikováno v:
Progress in Theoretical Chemistry and Physics ISBN: 9781402001277
Theoretical Aspects of Heterogeneous Catalysis
Theoretical Aspects of Heterogeneous Catalysis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a7c8c0fe4be181b320a265b553a85c8
https://doi.org/10.1007/0-306-47667-3
https://doi.org/10.1007/0-306-47667-3
Publikováno v:
Physical Review A. 10:2016-2026
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4559041eb2b18e25f208d7e28bb606a
https://doi.org/10.1103/physreva.10.2016
https://doi.org/10.1103/physreva.10.2016
Publikováno v:
International Journal of Quantum Chemistry. 8:951-970
Simple rules for an estimate of the correlation effects in the low-lying states of alternant hydrocarbons, as described by the Pariser–Parr–Pople Hamiltonian, are formulated. These rules are based on the alternancy and spin symmetry classificatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cca43c0894f116c9938ddafd1a255fe9
https://doi.org/10.1002/qua.560080610
https://doi.org/10.1002/qua.560080610
Publikováno v:
Theoretica Chimica Acta. 32:265-272
The general diagrammatic perturbation theory for the interaction of two molecular systems treated by the extended Huckel method is elaborated.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1168333d6894c7475f9c520e84947e0a
https://doi.org/10.1007/bf00527481
https://doi.org/10.1007/bf00527481
Publikováno v:
Chemical Physics Letters. 24:361-365
Low-lying excitation energies are calculated by the use of the many-body quasi-degenerate Rayleigh-Schrodinger perturbation theory. An eigenvalue problem is derived for the third-order estimation of the low-lying excitation energies. The elements of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23ed5044b2a6f8c9887f3471f8cf6681
https://doi.org/10.1016/0009-2614(74)85278-4
https://doi.org/10.1016/0009-2614(74)85278-4
Publikováno v:
Collection of Czechoslovak Chemical Communications. 37:2490-2496
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::721cb4c1f1e93466f51afa4df0041534
https://doi.org/10.1135/cccc19722490
https://doi.org/10.1135/cccc19722490
Publikováno v:
Chemical Physics Letters. 13:357-360
The calculation of the best hybrid atomic orbitals by the maximum overlap method is elaborated for the molecular system of polycentric character. The variational procedure is used to maximize the weighted sum of the overlap integrals.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2748cfab51d5c860a4bbf65d18afb32
https://doi.org/10.1016/0009-2614(72)80099-x
https://doi.org/10.1016/0009-2614(72)80099-x
Publikováno v:
Chemical Physics Letters. 23:381-385
The ionization potentials and electron affinities are calculated by the use of the many-body Rayleigh-Schrodinger perturbation theory. This approach is elaborated up to the third order, where each perturbation contribution can be interpreted by the d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7cabedb92c8cb7bc6f48ef2dbcc33db
https://doi.org/10.1016/0009-2614(73)85103-6
https://doi.org/10.1016/0009-2614(73)85103-6