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  • 1
    Electronic Resource
    Electronic Resource
    Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone
    Amsterdam : Elsevier
    Chemical Physics Letters 193 (1992), S. 373-379 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(92)85645-Q
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Isospectbal graphs revisited
    Amsterdam : Elsevier
    Journal of Molecular Structure: THEOCHEM 185 (1989), S. 95-121 
    Details
    ISSN: 0166-1280
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0166-1280(89)85008-0
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Symmetric group approach to relativistic CI. I. General formalism (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 1-10 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General formulas for matrix elements of spin-dependent operators in a basis of spin-adapted antisymmetrized products of orthonormal orbitals are derived. The resulting formalism may be applied to construction of the Hamiltonian matrices both for Pauli and for projected no-pair relativistic configuration interaction methods. From a formal point of view, it is a generalization of the symmetric group approach to the CI method for the case of spin-dependent Hamiltonians. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 11-20 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An algorithm for the evaluation of matrix representations of products of permutation operators and of one- and two-electron spin-dependent operators in a spin-adapted basis of the N-electron spin space is presented. In particular, the case of the basis functions in which p' electrons are described by products of singlet-coupled pairs is considered in detail. The N-electron spin integrals are, in this case, reduced explicitly to the (N - p') electron ones. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 21-34 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Matrix element formulas for spin-dependent operators in a basis of spin-adapted antisymmetrized products of orthonormal orbitals (configuration-state functions) are presented. The coefficients of one- and two-electron integrals depend only on the form of the spin-dependence of the operator and on the mutual arrangement of the orbitals which are singly occupied in the pertinent pair of the configuration-state functions. The formulas are useful in implementations of relativistic two-component CI approaches, such as the Pauli CI and projected no-pair CI method. They may be readily used within existing nonrelativistic SGA - CI codes. As examples of applications of the new formulae, spin-own-orbit and scalar spin - spin matrix elements were derived. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 6
    Electronic Resource
    Electronic Resource
    A novel approach to the characterization of chemical structures (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 661-673 
    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 novel structural code for the characterization of chemical structures is proposed. The approach is based on the number of random walks within a molecular skeleton. The characterization of acyclic structures, even isospectral ones, by means of the ordered structural code (OSC) appears to be unique. A method for computing spectral moments and OSC for a given structure is detailed. It can also be used for calculating the coefficients of the characteristic polynomials of trees. In this way the direct dependence of the spectral moments and OSC on the structures of acyclics is demonstrated.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260858
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    Paper (German National Licenses)
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