Quantum chemical ab initio calculations of the magnetic interaction in alkalithioferrates (III)

Modl, Martin; Dolg, Michael
February 1997
Journal of Chemical Physics;2/1/1997, Vol. 106 Issue 5, p1836
Academic Journal
Presents quantum chemical ab initio calculations for two ternary thioferrate crystals, Na[sub 5]FeS[sub 4] and Na[sub 3]FeS[sub 3]. Cluster models and computational details; Monomeric [FeS[sub 4]][sup 5-] complex; Dimeric [Fe[sub 2]S[sub 6]][sup 6-] complex.


Related Articles

  • Composition and temporal behavior of ambient ions in the boreal forest. Ehn, M.; Junninen, H.; Petäjä, T.; Kurtén, T.; Kerminen, V.-M.; Schobesberger, S.; Manninen, H. E.; Ortega, I. K.; Vehkamäki, H.; Kulmala, M.; Worsnop, D. R. // Atmospheric Chemistry & Physics Discussions;2010, Vol. 10 Issue 6, p14897 

    A recently developed atmospheric pressure interface mass spectrometer (APi-TOF) measured the negative and positive ambient ion composition at a boreal forest site. As observed in previous studies, the negative ions were dominated by strong organic and inorganic acids (e.g. malonic, nitric and...

  • Electronic transport in carbon nanotubes using the transfer-matrix method. Umegaki, Toshihito; Ogawa, Matsuto; Makino, Yasuyuki; Miyoshi, Tanroku // Journal of Applied Physics;12/1/2004, Vol. 96 Issue 11, p6669 

    We have studied the basic conductive characteristics in carbon nanotubes (CNTs) for the purpose of application to a high-frequency device. In the analysis, the current flow in the CNTs is viewed as the quantum transport of electronic waves. First, we analyzed the dispersion relations of...

  • Collinear hydrogen transfer from hydride reactants to nondegenerate products: The F+DBr (v=0) →FD (v’≤7)+Br reaction. Gertitschke, P. L.; Manz, J.; Römelt, J.; Schor, H. H. R. // Journal of Chemical Physics;7/1/1985, Vol. 83 Issue 1, p208 

    Exact quantum reaction probabilities P vs energy yield the following dynamical effects of the title reaction: (A) oscillating reactivity with (B) a superimposed ‘‘spectrum’’ of low energy Feshbach and higher energy shape resonances, and (C) conservation of translational...

  • A quantum chemistry study on the structure and properties of a novel stable strained cyclophane. Chen, Rong; Zhang, Ke-Chun; Liu, Lei; Guo, Qing-Xiang // Research on Chemical Intermediates;2001, Vol. 27 Issue 9, p911 

    Different levels of theoretical methods have been used to study a novel stable cylcophane 1,8-[1,8-naphthalenediylbis(4',4-biphenyldiyl)]naphthalene. It was concluded that HF/3-21g* was the most efficient method for the system, which could well reproduce the experimental structure. In addition,...

  • Quantum-Chemical Calculation of 1-Acyl-1-nitro-2-furyl(thienyl)ethenes. Chachkov, D. V.; Vereshchagina, Ya. A.; Fattakhova, G. R.; Ishmaeva, E. A.; Berestovitskaya, V. M. // Russian Journal of General Chemistry;Jan2003, Vol. 73 Issue 1, p158 

    Presents a letter to the editor regarding quantum-chemical calculation.

  • Modeling of hypervalent configurations, valence alternation pairs, deformed structure, and properties of a-S and a-As[sub 2]S[sub 3]. Dembovskiı, S. A.; Zyubin, A. S.; Grigor’ev, F. V. // Semiconductors;Aug98, Vol. 32 Issue 8, p843 

    Quantum-chemical modeling of the structure, stability parameters, and electronic structure of defects (deformational, topological, bond) in a-S and a-As[sub 2]S[sub 3] was performed. The position of localized states in the band gap, which correspond to defects, including states excited by light...

  • The production and decay kinetics of ClOO in water and freon-11: A time-resolved resonance raman study. Hayes, Sophia C.; Thomsen, Carsten L.; Reid, Philip J. // Journal of Chemical Physics;12/22/2001, Vol. 115 Issue 24, p11228 

    The production of CIlO following OClO photolysis in water and fluorotrichloromethane (freon-11) is investigated using time-resolved resonance Raman (TRRR) spectroscopy. Stokes spectra are obtained as a function of time following OClO photoexcitation using pump and probe wavelengths of 390 and...

  • Energy levels of HCN[sup +] and DCN[sup +] in the vibronically coupled X [sup 2]Π and A [sup 2]Σ[sup +] states. Tarroni, Riccardo; Mitrushenkov, Alexander; Palmieri, Paolo; Carter, Stuart // Journal of Chemical Physics;12/22/2001, Vol. 115 Issue 24, p11200 

    The X²Π and A ²Σ[sup +] electronic states of HCN[sup +] have been studied using a previously developed method [Carter et al., Mol. Phys. 98, 1967 (2000)] suitable for triatomic molecules showing three-state (Renner-Teller+vibronic) interactions. Ab initio three-dimensional diabatic...

  • Nanosecond and femtosecond probing of the dynamics of the UV-photodissociation of perfluoroethyliodide C[sub 2]F[sub 5]I. Baklanov, Alexey V.; Bogdanchikov, Georgii A.; Aldener, Mattias; Sassenberg, Ulf; Persson, Anders // Journal of Chemical Physics;12/22/2001, Vol. 115 Issue 24, p11157 

    The ns photodissociation of perfluoroethyliodide C[sub 2]F[sub 5]I at 266 nm has been studied by using the resonant two-photon ionization (R2PI) technique. Recoil anisotropy parameters as well as average translational energy of the I atoms in the fine structure states ²P[sub 1/2] and...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics