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  • Chemistry  (15)
  • Atomic, Molecular and Optical Physics  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Hartree-Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 775-787 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for calculating cohesive energies of solids in the single-determinant approximation including the full Hartree-Fock exchange. The method involves (1) the construction of a rapidly convergent series in vectors of the direct and reciprocal lattice for the Fock matrix, (2) a decoupling procedure for the k-dependence of the Fock matrix, which works even in the case of strong interatomic overlap. An application to Li and Be is given. Agreement with experiment to 10% is achieved for the cohesive energies and to 5% for the equilibrium lattice constants.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090503
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  • 2
    Electronic Resource
    Electronic Resource
    Combination of pseudopotentials and density functionals (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 113-130 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Semilocal pseudopotentials have been determined for first-row (Li to Ne), second row (Na to Ar), and third-row atoms (K, Ca). Core-valence correlation is included by adjusting the pseudopotentials to experimental energies of ions with a single valence electron. Correlation within the valence shell is taken into account by using the spin-density functional formalism. The approximations involved in this approach are tested for atomic ionization energies as well as binding energies of monohydrides and alkali diatomics, agreement with experiment is usually satisfactory, but in certain applications density functionals should be already included in the fitting of the local part of the pseudopotential. In addition, 3s/3p and 3s/2p basis sets (for first and second row, respectively), designed for use in connection with our pseudopotentials, are given; it is shown that they yield reasonable results for both SCF and correlation energies.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190111
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  • 3
    Electronic Resource
    Electronic Resource
    Neue Oxoplumbate(II) mit lnselstruktur: Rb4[PbO3] und Cs4[PbO3] (1988)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 564 (1988), S. 45-60 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Novel Oxoplumbates(II) with Isolated Anion Structure: Rb4[PbO3] and Cs4 [PbO3]For the first time Rb4[PbO3] have been prepared as single crystals. The structure determination (four-circle diffractometer data) [Rb4[PbO3]: 1818 I0 (hkl), MoKα, R = 6.49%, Rw = 6.83%, space group Pbca (a = 681.2(1), b = 1178.7(1), c = 1979,9(1) pm), Z = 8; Cs4[PbO3]: 3663 Io (hkl), AgKα, R = 11.35%, Rw = 9.82%, space group P21 (a = 1188.1(2), b = 734.4(1), c = 1176.2(2) pm, β = 111.52(2)°), Z = 4] proves in both cases the expected “isolated” [PbO3] groups. Comparing the oxides the arrangements of these groups shows surprising differences (see text). The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, have been calculated.
    Notes: Erstmals dargestellt wurden Rb4[PbO3] und Cs4[PbO3] in Form von Einkristallen. Nach der Strukturbestimmung mit Vierkreisdiffraktometerdaten [Rb4[PbO3]: 1818 I0 (hkl), Mokα, R = 6,49%, Rw = 6,83%, Raumgruppe Pbca (a = 681,2(1), b = 1178,7(1), c = 1979,9(1) pm), Z = 8; Cs4[PbO3]: 3663 Io (hkl), AgKα, R = 11,35%, Rw = 9,82%, Raumgruppe P21 (a = 1188,1(2), b = 734,4(1), c = 1176,2(2) pm, β = 111,52(2)°), Z = 4] liegen bei beiden Oxiden „isolierte“ [PbO3]-Gruppen von, deren Anordnung zueinander sich jedoch grundsätzlich unterscheidet, (Einzelheiten vgl. Text). Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, werden angegeben.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19885640107
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  • 4
    Electronic Resource
    Electronic Resource
    Schwingungsspektren und Kraftkonstanten der Übergangsreihen OPF3—OP(OCH3)3 und SPF3—SP(OCH3)3Professor Günther Rienäcker zum 70. Geburtstage am 13. Mai 1974 gewidmet (1974)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 405 (1974), S. 275-285 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Vibrational Spectra and Force Constants of the Series OPF3—OP(OCH3)3 and SPF3—SP(OCH3)3The vibrational spectra (IR and RAMAN) for OPF2(OCH3), OPF(OCH3)2, SPF2(OCH3) and SPF(OCH3)2 are reported and assigned to the normal vibrations. The valence force constants are calculated by a simplified valence force field. The changes of the bonds are discussed.
    Notes: Es werden die Schwingungsspektren (IR und RAMAN) von OPF2(OCH3), OPF(OCH3)2, SPF2(OCH3) und SPF(OCH3)2 mitgeteilt und die Zuordnung zu den Grundschwingungen vorgenommen. Nach einem Näherungsverfahren werden die Valenzkraftkonstanten berechnet und die Bindungsverhältnisse diskutiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19744050308
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  • 5
    Electronic Resource
    Electronic Resource
    Darstellung und Schwingungsspektrum von Tetrathiomethyl-phosphonium-hexachloroantimonatFrau Professor Margot Becke-Goehring zum 60. Geburtstage gewidmet (1974)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 406 (1974), S. 307-311 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and Vibrational Spectrum of Tetra-thiomethyl-phosphoniuin-hexachloroantimonatePreparation, properties and vibrational spectrum of Tetra-thiomethyl-phosphonium-hexachloroantimonate are reported. The kind of bonding in the ion is brief discussed.
    Notes: Es wird über die Darstellung, Eigenschaften und Schwingungsspektren des Tetra-thiomethyl-phosphonium-hexachloroantimonats berichtet. Die Bindungsverhältnisse werden kurz diskutiert.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19744060225
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  • 6
    Electronic Resource
    Electronic Resource
    Über das Fluoreszenzthermochrome Acetonitrilo-Kupferjodid mit Dibenzo-18-Krone-6 (1978)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 442 (1978), S. 221-224 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: About the Fluorescence Thermochromism of Acetonitrile Copper Iodide with Dibenzo-18-Crown-6Copper iodide reacts in actonitrile solution with dibenzo-18-crown-6 to form a compound,(CuJ)4(CH3CN)4(db-18-c-6), which fluoresces yellow at 298K, but pink at 77 K. It decomposes at 55.3°C. (5 Torr) by lost of acetonitrile and a heterogeneous mixture of copper iodide and polyether results. In absence of dibenzo-18-crown-6, copper iodide forms with acetonitrile a heterogeneous mixture of copper iodide and polyether results. In absence of dibenzo-18-crown-6, copper iodide forms with acetonitrile a solvate CuJ. CH3CN. It also shows fluorescence thermochromism (yellow at 298 K, but green at 77 k) but decomposes at 0°C and 760 Torr.The luminescences pectra of the macrocyclic polyether complex at 298 K is redshifted. This probably results from intersection between the crown and the acetonitrile copper iodide.
    Notes: Kupferjodid bildet in Acetonitril mit Dibenzo-18-Krone-6 eine Verbindung der Zusammensetzung (CuJ)4(CH3CN)4(db-18-c-6), die bei Raumtemperatur gelb, bei 77K rosa fluoresziert. Sie zersetzt sich bei 55,3°C (5 Torr) unter Verlust von Acetonitril zu einem heterogenen Gemenge aus Kronenäther Kupferjodid.In Abwesenheit von Kronenäther bildet Kupferjodid in Acetonitril ein Solvat CuJ · CH3CN. Es ist ebenfalls fluoreszenzthermochrom (gelb bei 298 K, grün bei 77 K) und zersetzt sich allerdings schon bei 0°C( 760 Torr). Das Lumineszenzspektrum des makrocyclischen Polyätherkomplexes ist bei 298 K rotverschoben, was wahrscheinlich auf die Wechselwirkung des Kronenäthers mit dem Acetonitrilo-Kupferjodid zurückzuführen ist.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19784420129
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  • 7
    Electronic Resource
    Electronic Resource
    Ein Oxid neuen Typs: Kli4[AlO4]Professor Georg Brauer zum 80. Geburtstage am 11. April 1988 gewidmet (1988)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 559 (1988), S. 17-26 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: New Oxoaluminate KLi4[AlO4]Transparent and colourless single crystals of Kli4[AlO4] have been prepared for the first time by heating mixtures of Li5AlO4 and K2O in the ratio 1:5 [Ni-tube, 950°C, 50 d]. The structure determination [four-circle diffractometer, MoKα, 1699 of 2427 I0 (hkl), R = 7.41%, Rw = 4.3%] proves the monoclinic space group P21/c with a = 554.4(3), b = 1544.1(7), c = 1103.3(6) pm, β = 109.71(5)°, parameters see text. Characterizing are “isolated” AlO4 groups with symmetry nearly Td. The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, these via Mean Fictive Ionic Radii, MEFIR, have been calculated.
    Notes: Erstmals wurde KLi4[AlO4] durch Erhitzen innig verriebener Gemenge von Li5AlO4 und K2O im molaren Verhältnis 1:5 [Ni-Bömbchen, 950°C, 50 d] dargestellt. Wir erhielten farblose monokline Einkristalle (P21/c) mit a = 554,4(3), b = 1544,1(7), c = 1103,3(6) pm, β = 109,71(5)°.Die Struktur wurde mittels Vierkreisdiffraktometerdaten [MoKα, 1699 von 2427 I0(hkl), R = 7,41%, Rw = 4,3%] bestimmt, Parameter siehe Text. Charakteristisch sind “isolierte” AlO4-Gruppen, Symmetrie nahezu Td. Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, wurden berechnet.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19885590102
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  • 8
    Electronic Resource
    Electronic Resource
    Schwingungsspektren und Kraftkonstanten der Übergangsreihen OP(N(CH3)2)3-OPCI3 und SP(N(CH3)2)3-SPCl3Professor Oskar Glemser zum 60. Geburtstage gewidmet (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 385 (1971), S. 56-64 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The vibrational spectra (IR and RAMAN) from XP(N(CH3)2)2Cl and XP(N(CH3)2)Cl2 (X = O, S) are reported. The spectra are discussed and assigned to the normal vibrations in connection with the spectra of XP(N(CH3)2)3 and XPCl3. The valence force constants are calculated by a simplified valence force field. f P-NR2 and f P-Cl decrease slightly on substitution of the NR2 group by chlorine; f P-X, on the contrary, increases very distinctly. This is caused by the change from an element of the second period to an element of the third one.
    Notes: Es werden die Schwingungsspektren (IR und RAMAN) von XP(N(CH3)2)2Cl und XP(N(CH3)2)Cl2 mitgeteilt und in Zusammenhang mit den Spektren der Randglieder dieser Reihe XP(N(CH3)2)3 und XPCl3 (X = O, S) diskutiert und zugeordnet. Auf dieser Grundlage wurden nach einem Näherungsverfahren die Valenzkraftkonstanten ermittelt. Während f P-NR2 und f P-Cl beim Ersatz der NR2-Gruppen durch Chlor leicht abnehmen. zeigen beide f P-X eine starke Zunahme. Da beide Bindungspartner (NR2 und Cl) ungefähr gleiche Elektronegativität besitzen, so muß die starke Zunahme von f P-X auf die Zugehörigkeit der beiden Bindungspartner zu verschiedenen Perioden des Systems zurückgeführt werden.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713850109
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  • 9
    Electronic Resource
    Electronic Resource
    Zur Konstitution von ‚KPbO2‘ (1987)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 549 (1987), S. 87-102 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Constitution of ‘KPbO2’Transparent, orangered single crystals of K2Pb2O4 have been obtained by heating mixtures of K2O2 and PbO (K:Pb = 1:1) [Ag-cylinders, 560°C, 40 d, after cooling (15°C/h)]. The space group is P1, a = 1295.94(9), b = 753.35(7), c = 697.12(8) pm, α = 118.00(1)°, β = 106.15(1)°, γ = 93.44(1)°, Z = 4, dx = 6.573 und dpyk = 6.54 g · cm3. The structure is characterized by rutilanalogous chains of edge-connected [PbO6] octahedra along [001] according to [PbO4/2O2/1] = PbO4. On both sides of such a chain there are respectively three O2-, which belong to two octahedra, alternating capped with Pb2+ or not capped, corresponding to [PbO4]Pb2[PbO4]□2… = Pb2O4. Those capped chains are held together by K(1)…K(4), each of them with C.N. 6. The order of the chains corresponds to the motive of a closest packing.The Madelung Part of Lattice Energy, MAPLE, Effective Coordination Numbers, ECoN, these via Mean Fictive Ionic Radii, MEFIR, are calculated and discussed.
    Notes: Transparente, orangerot aussehende, Einkristalle von K2Pb2O4 wurden aus Gemengen von K2O2 und PbO (K:Pb = 1:1) durch Tempern [Ag-Bömbchen, 560°C, 40 d, nach Abkühlen (15°C/h)] erhalten. Sie sind triklin, P1, a = 1295,94(9), b = 753,35(7), c = 697,12(8) pm, α = 118,00(1)°, β = 106,15(1)°, γ = 93,44(1)°, Z = 4, drö = 6,573 und dpyk = 6,54 g · cm3. Strukturcharakteristisch sind Rutil-analoge Stränge kantenverknüpfter [PbO6]-Oktaeder längs [001] gemäß [PbO4/2O2/1] = PbO4. Jeweils beidseitig eines solchen Stranges sind je drei O2-, die zwei Oktaedern zugehören, alternierend mit Pb2+ bekappt oder unbekappt, entsprechend [PbO4]Pb2[PbO4]□2… = Pb2O4. Derartige bekappte Stränge werden durch K(1)…K(4), jeweils C.N. 6 zusammengehalten. Die Anordnung der Stränge entspricht dem Motiv einer dichtesten Packung.Der Madelunganteil der Gitterenergie, MAPLE, Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, werden berechnet und diskutiert.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19875490610
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  • 10
    Electronic Resource
    Electronic Resource
    Über Oxoplumbate(IV): Ba2PbO4 (1987)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 548 (1987), S. 165-174 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On Oxoplumbates(IV): Ba2PbO4For the first time single crystals of Ba2PbO4 have been prepared by exchange reaction [BaPbO3: Li2O2 = 2:4; Ag-cylinder, Argon, quartz ampoule, 800°C, 30 d]. The structure determination [137 I0(hkl), fourcircle diffractometer PW 1100 (Fa. Philips), MoKα, R = 5.04%, Rw = 4.93%] confirms the space group I4/mmm with a = 430.08 and c = 1325.63 pm (K2NiF4-type, parameters s. text).
    Notes: Erstmals in Form von Einkristallen wurde Ba2PbO4 durch Austauschreaktion [BaPbO3: Li2O2 = 2:4; Ag-Bömbchen, Argon, Quarzampulle, 800°C, 30 d] dargestellt. Die Strukturaufklärung [137 I0(hkl), Vierkreisdiffraktometer PW 1100 (Fa. Philips), MoKα, R = 5,04%, Rw = 4,93%] belegt die Raumgruppe I4/mmm mit a = 430,08 und c = 1325,63 pm (K2NiF4-Typ, Parameter s. Text).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19875480519
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