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  • Computational Chemistry and Molecular Modeling  (5)
  • LiBO  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Importance of correlation in LiBO (1985)
    Springer
    Theoretical chemistry accounts 67 (1985), S. 287-292 
    Details
    ISSN: 1432-2234
    Keywords: Electronic correlation ; LiBO
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ground state energies of linear isomers LiBO and LiOB have been computed using the SCF, CASSCF and CI approximations. The changes in relative energies of both isomers due to various approximations are attributed to a different description of partial occupancies of the virtual π-orbitals in the multiconfigurational approaches. The ordering scheme is developed for both virtual canonical SCF and secondary CASSCF orbitals for use in the restricted CI calculations. An extrapolation procedure is proposed for better estimates of the correlation energy. Under the proper treatment of correlation, the energy of LiBO is lower than the energy of LiOB.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529300
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Unitary transformations with the unitary operators depending on projection operators (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 793-803 
    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: Unitary transformations of operators and variables are considered for those cases when a Hermitian operator in the expression U = exp (iS) explicitly depends on the projection operators. Some simple examples of such transformations are given and the equations obtained which define projectors (among special sets of them), thus bringing forth better estimations for upper and lower bounds. The unitary transformations are also applied to the reduced resolvent operator and equations are presented for the operators U that minimize the energy functional.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190510
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Convergence problems in the solution of SCF equations (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 107-117 
    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: Some problems connected with the convergence of iterative solutions of the Hartree-Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree-Fock operator form is used.The method of iterating by the operator's power is developed for obtaining solutions of the Hartree-Fock equations. Some particular results for the molecules Li2+, Li2- are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080112
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    On the kashiwagi-sasaki generalization of the löwdin orthogonalization and the inverse vibrational problem (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 317-326 
    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: By use of the pseudo-inverse matrix technique the generalization of the Löwdin orthogonalization, given by Kashiwagi and Sasaki, is shown to be valid in a case of singular metric matrices for two basis sets of functions. The application of the same idea to the inverse vibrational problem brings about new procedures for solving this problem in an iterative way.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120208
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Diatomics-in-molecules study of LiOH (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 49-56 
    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: The diatomics-in-molecules method is applied to calculate the ground state 1A′ potential energy surface for LiOH. Three different sets of polyatomic basis functions are investigated. An adequate description of the surface is obtained only with the set including both neutral and ionic atomic states.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150106
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Possible generalization of the optimized diatomics-in molecules theory: Further studies of the diatomic state mixing parameter adjustment (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 679-687 
    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 generalization of optimized diatomics-in-molecules method that provides an accurate treatment of overlap integrals is presented. The possibilities of the method to reproduce potential surfaces of the 4B2, 2B2, and 2A1 states of the H3 molecule are investigated. It is shown that satisfactory results can be achieved only for a single state under consideration, but not for the three states simultaneously.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170409
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    Paper (German National Licenses)
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