Articolul precedent |
Articolul urmator |
|
720 1 |
Ultima descărcare din IBN: 2020-11-03 11:36 |
|
|
SM ISO690:2012 OGURTSOV, Ivan, TIHONOVSKY, Andrei, MUNTEANU, Grigore. Ab initio study of optimal geometry, electronic structure and magnetic properties of the [CR3O(OOCH)6(H2O)3]+ system. In: Чугаевская конференция по координационной химии, 20-24 iunie 2005, Chişinău. Chișinău, Republica Moldova: Tipografia Academiei de Ştiinţe a Moldovei, 2005, Ed.22, p. 249. |
EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
Чугаевская конференция по координационной химии Ed.22, 2005 |
Conferința "Чугаевская конференция по координационной химии"
Chişinău, Moldova, 20-24 iunie 2005
|
|
Ab initio study of optimal geometry, electronic structure and magnetic properties of the [CR3O(OOCH)6(H2O)3]+ system | |
Pag. 249-249 |
|
Descarcă PDF |
|
|
|
Teza |
Interpretations of the magnetic properties of the trinuclear oxo-centered metal carboxilates of general composition [M3O(OOCR)6(L)3]X continue to present the difficulties due to the lack of the well founded theoretical model of the exchange interactions in polynuclear molecular systems. The wide used phenomenological Heisenberg model needs in many cases additional assumptions for the theoretical description of the magnetic experimental data. Therefore it is important to perform the systematic rigorous investigations of the magnetic properties using quantum chemical methods. In this work the geometry and electronic structure of the [Cr3O(OOCH)6(H2O)3]+ molecular system in the ground and lowest excited states are studied quantum chemically. The calculations were carried out by ab initio MO LCAO Hartree – Fock (HF) - Roothaan self-consistent field method in restricted HF approximations, using STO-6G base for atomic orbitals and taking into consideration the configuration interaction. To determine the optimal geometric configuration it was supposed that the [Cr3O(OOCH)6(H2O)3]+ system has the symmetry D3h. The configurational interaction was considered taking into account 52920 determinants corresponding to 27720 electron configurations with total spin value S=1/2, 19800 configurations with S= 3/2, 4950 configurations with S= 5/2, 440 configurations with S= 7/2 and 10 configurations with S= 9/2. As the result of the performed calculations it was obtained that the total energy of considered system in ground electronic states 2E is equal to -4543.9307 atomic units of energy (a.u.e.). First excited term with total energy -4543.9299 a.u.e. is of the 4A type. Calculated value of the gap between the ground and first excited terms exceeds twice the experimental value.
|
Google Scholar Export
<meta name="citation_title" content="Ab initio study of optimal geometry, electronic structure and magnetic properties of the [CR3O(OOCH)6(H2O)3]+ system">
<meta name="citation_author" content="Ogurtsov Ivan">
<meta name="citation_author" content="Tihonovsky Andrei">
<meta name="citation_author" content="Munteanu Grigore">
<meta name="citation_publication_date" content="2005">
<meta name="citation_collection_title" content="Чугаевская конференция по координационной химии">
<meta name="citation_volume" content="Ed.22">
<meta name="citation_firstpage" content="249">
<meta name="citation_lastpage" content="249">
<meta name="citation_pdf_url" content="https://ibn.idsi.md/sites/default/files/imag_file/249-249_3.pdf">