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  • 1
    Electronic Resource
    Electronic Resource
    Analogy between real irreducible tensor operator and molecular two-particle operator (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 135-139 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Irreducible tensor operator ; Matrix element ; Real basis ; Symmetry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract . Molecular matrix elements of a physical operator are expanded in terms of polycentric matrix elements in the atomic basis by multiplying each by a geometrical factor. The number of terms in the expansion can be minimized by using molecular symmetry. We have shown that irreducible tensor operators can be used to imitate the actual physical operators. The matrix elements of irreducible tensor operators are easily computed by choosing rational irreducible tensor operators and irreducible bases. A set of geometrical factors generated from the expansion of the matrix elements of irreducible tensor operator can be transferred to the expansion of the matrix elements of the physical operator to compute the molecular matrix elements of the physical operator. Two scalar product operators are employed to simulate molecular two-particle operators. Thus two equivalent approaches to generating the geometrical factors are provided, where real irreducible tensor sets with real bases are used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050214
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A quasi-layer structure of trinuclear molybdenum(IV) cluster, [Mo3S7(S2CNEt2)3]I·S8 (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1019-1022 
    Details
    ISSN: 1572-8854
    Keywords: trinuclear molybdenum cluster ; quasi-layer structure ; solid state reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, [Mo3(μ3-S)(μ-S2)3(S2CNEt2)3]I·S8, was obtained by solid state reaction of (NH4)2MoS4, Et2NCS2Na, and Et4NI at low heating temperature and crystallizes in space group P $${\bar 1}$$ with a = 13.572(3), b = 13.813(4), c = 13.239(3) Å, α = 92.63(3), β = 100.15(3), γ = 117.89(2)°, V = 2136(2) Å3, and D calc. = 2.08 g/cm3 for Z = 2. The structure reveals that it consists of a trinuclear Mo cluster molecule, [Mo3S7(S2CNEt2)3]I, and one S8, which are connected to form a quasi-layer structure by the interaction between S8 and the S atoms of the cluster molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009572717043
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Symmetry reduction of the matrix elements of a two-particle operator (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 833-841 
    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: Local coordinate systems are chosen for each quadruple of atoms relative to a four-center integral, in order to avoid linear combinations of orbitals when symmetry operations perform on an orbital. This choice can utilize the complete molecular symmetry to attain the optimal number of symmetry-unique integrals and to construct two-particle matrix elements by multiplying symmetry-unique integrals, called the “standard four-center integrals,” by the corresponding coefficients, called the “C coefficients.” A simple algorithm to use the complete molecular symmetry to reduce calculations of molecular matrix elements is outlined for general highly symmetric molecules. A tetrahedral molecule is analyzed. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Real irreducible tensorial sets (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 59 (1996), S. 173-182 
    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 simple formalism of real irreducible tensorial sets of real bases is proposed. The definition of the real bases, the coupling of the real bases, and the transformation of the real bases in a group chain including the three-dimensional rotation group and the molecular point groups are studied. The double coset technique is used to derive the close formulas for generating the coupling coefficients and the transformation coefficients. © 1996 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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