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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of GeHn, AsHn, and SeHn: Ionization energies (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 3688-3692 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital theory (Møller–Plesset theory to fourth order with a series of extended basis sets) has been used to calculate the total energies of GeH+n (n=1–4), AsH+n (n=1–3) and SeH+n (n=1–2). In combination with previously published results on the neutral hydride molecules, the data are used to derive ionization energies of the neutral species and appearance potentials of the ions with an expected accuracy of ±0.15 eV. Experimental data are reviewed in light of these results. Theoretical predictions of the structures of several cations are discussed including the Jahn–Teller distortion in GeH+4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457826
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of GeHn, AsHn, and SeHnB: Bond dissociation energies (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1860-1864 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital theory (Møller–Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is used to calculate the atomization energies of GeHn(n=1–4), AsHn(n=1–3), and SeHn(n=1–2). Good agreement is found with the experimental bond dissociation energies of these hydrides derived from recent photoionization studies. The theoretical energies are combined with experimental data on the isolated atoms to determine ideal enthalpies of formation at 0 K for these hydrides, which are expected to have an accuracy of about ±3 kcal/mol (±0.15 eV).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458586
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters (1995)
    Springer
    Structural chemistry 6 (1995), S. 229-241 
    Details
    ISSN: 1572-9001
    Keywords: Metal clusters ; molecular clusters ; ab initio methods ; Monte Carlo simulated annealing
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Recent experimental and theoretical cluster studies are reviewed. Areas of current and developing interest in theoretical and computational chemistry are identified. Some promising methods applied to metal clusters, main group clusters, molecular clusters, spectroscopy, and models of cluster-molecule reactions are indicated. Results of calculations on small hydrogenated lithium clusters and hydrated sodium clusters are discussed in some detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02293116
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  • 4
    Electronic Resource
    Electronic Resource
    A contracted bromine basis set for use in calculation of molecular energies (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 781-787 
    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 contracted [9s6p2d] basis set derived from Dunning's (14s11p5d) primitive Gaussian set for bromine has been used in ab initio molecular orbital calculations of the dissociation energies of HBr, CH3Br, and Br2, the ionization potentials of Br and HBr, and the electron affinity of Br. The calculated energies are within 0.1 eV of the experimental values. This is similar to the accuracy obtained in a previous study, also using a contracted [9s6p2d] basis set, of the dissociation and ionization energies of the GeHn, AsHn, and SeHn hydrides.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400607
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  • 5
    Electronic Resource
    Electronic Resource
    Compact contracted basis sets for third-row atoms: Ga-Kr (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1206-1216 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The (14s11p5d) primitive basis set of Dunning for the third-row main group atoms Ga-Kr has been contracted [6s4p1d]. The core functions have been relatively highly contracted while those which represent the valence region have been left uncontracted to maintain flexibility. Calculations with the [6s4p1d] contraction are reported for a variety of molecules involving third-row atoms. This basis set is found to satisfactorily reproduce experimental properties such as geometric configurations, dipole moments, and vibrational frequencies for a range of molecules. Comparisons are made with the performance of the uncontracted basis set. Polarization functions for the contracted basis set are reported and performance of the basis set with and without polarization functions is examined. A relaxation of the [6s4p1d] contraction to [9s6p2d] for higher level evergy calculations is also presented.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540111013
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Stable structures of Na(H2O)n (n = 1-3) clusters by ab initio simulated annealing (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 669-674 
    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: Minimum-energy structures of clusters of one sodium atom and as many as three water molecules have been calculated by combining the method of ab initio Monte Carlo simulated annealing with conventional optimization methods. 6-31G* basis sets have been employed, and each structure was optimized at the MP2 (frozen core) level of theory. © 1995 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560873
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    Paper (German National Licenses)
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