Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Kim Mandix"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 393:127-139
In the present work, all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations have been carried out to determine the low-lying electronic states of the molecule RhN. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b640660a436bc456a74b90c60db450e6
https://doi.org/10.1016/s0166-1280(96)04802-6
https://doi.org/10.1016/s0166-1280(96)04802-6
Publikováno v:
Inorganica Chimica Acta. 229:455-460
In the present work we present results of all electron ab initio multi configuration self consistent field (CASSCF) calculations of six electronic states of the linear ion CrNO2+ and of eight electronic states of the ion [Cr(H2O)5NO]2+. The predicted
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcad5bf62e3dd2f4f6b380f655b0d5a9
https://doi.org/10.1016/0020-1693(94)04280-9
https://doi.org/10.1016/0020-1693(94)04280-9
Publikováno v:
International Journal of Quantum Chemistry. 46:159-170
All-electron ab initio Hartree–Fock (RHF) calculations have been carried out to investigate the keto/enol equilibrium of phloroglucinol. The calculations predict that the enol form of phloroglucinol, 1,3,5-benzenetriol, is by far the most stable of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52e62c801b49d75e3eea2478be6a2385
https://doi.org/10.1002/qua.560460116
https://doi.org/10.1002/qua.560460116
Autor:
Helge Johansen, Kim Mandix
Publikováno v:
The Journal of Physical Chemistry. 96:7261-7265
Ab initio Hartree-Fock multiconfigurational self-consistent-field and configuration-interaction calculations have been performed for the hexaaqua and hexacyanide complexes of Fe(II) and Fe(III). The electron density and the bonding is analyzed using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc9e06caaa8e7fa4b00cf0ee895afbed
https://doi.org/10.1021/j100197a025
https://doi.org/10.1021/j100197a025