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  • Theoretical, Physical and Computational Chemistry  (5)
  • 27.60.+j
  • Pelagic fisheries
  • 1995-1999  (6)
  • 1
    Electronic Resource
    Electronic Resource
    Beta-decay energy and atomic mass of148Tb (1995)
    Springer
    The European physical journal 352 (1995), S. 1-2 
    Details
    ISSN: 1434-601X
    Keywords: 21.10.Dr ; 27.60.+j
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The Q EC values of the $${}^{148}Tb_{2^ - } $$ ground-state and the $${}^{148}Tb_{9^ + } $$ isomer were measured to the 5750(40) keV and 5846(50) keV, respectively, corresponding to a148Tb ground-state mass-excess of ⦓70527(30) keV. The impact on mass calculations near146Gd is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01292750
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  • 2
    Electronic Resource
    Electronic Resource
    Localized orbitals in nonmetallic ring systems (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 167-180 
    Details
    ISSN: 0020-7608
    Keywords: localized orbitals ; periodic structures ; perturbation theory ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Localized molecular Hartree-Fock orbitals have been determined by means of an iterative procedure consisting of orthogonalization and configuration interaction employing single excitations. For ring systems the rotational symmetry has been included explicitly to obtain Wannier-like orbitals suited for a posteriori correlation calculations using only the most important contributions within a limited region around one reference ring segment. Applications involving different estimates of the correlation energy include as model systems (H2)2n+1, the ionic LinHn, and a weakly bound beryllium ring as well as the strongly covalent molecule (CH2)36 forming a closed ring. In all cases, the localized and canonical MP2 results are close, and the localized Epstein-Nesbet second-order gives a good estimate of more expensive MP4 or CEPA-0 values.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 167-180, 1998
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 415-420 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The more stable isomers obtained by protonation of both cyclic and open-chain forms of ozone (O3) were studied by the linear combination of Gaussian-type orbitals-density functional (LCGTO-DF) method. Features of the first-order saddle points connecting them were also investigated. Nonlocal corrections to the exchange-correlation energy were added using different kinds of functionals. The calculated proton affinity (PA) values at 298 K compare favorably with the recent experimental determination. © 1997 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 35-43 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the early 1960s, Nesbet proposed to develop correlation energy in terms of two-, three-, four-, etc., electron contributions. This expansion was, in principle, applicable to a large number of electrons without a size-extensivity error. The now available full-CI algorithms may be used to obtain those expansions in terms of either occupied spin - orbitals or, more efficiently, in terms of sets of occupied or virtual molecular orbitals. Tests on the NH3 molecule with a DZP basis-set problem show the slow convergence of this approach. © 1997 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
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  • 5
    Electronic Resource
    Electronic Resource
    Mixed lead-alkali clusters in the gas phase and in liquid alloys (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 341-348 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio density functional calculations for NanPb, LinPb, NanPb4, and LinPb4 are reported. The abundance of Na6Pb observed in gas-phase experiments is explained as a consequence of evaporative cooling, which stops at Na6Pb because of the high evaporation energy of this cluster. Insight is also provided into the clustering in the liquid Li-Pb and Na-Pb alloys. Anomalies in several electronic, structural, and thermodynamic properties were detected at certain compositions (20% Pb in Li-Pb; 20% Pb and 50% Pb in Na-Pb) and our calculations support the interpretation of those anomalies in terms of the formation of octet and Zintl clusters.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 341-348, 1998
    Additional Material: 6 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 368-376 
    Details
    ISSN: 0192-8651
    Keywords: general coupling operator ; coupling operator ; wave functions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We comment on the convergence of the general coupling operator for all types of one-configuration or multiconfigurational wave functions that still preserve the one-configuration structure for the energy expression. The choice on the best arbitrary real and antisymmetric parameters inherent in the coupling operator methodology is discussed, giving a theoretical reason. Another type of coupling operator is defined, presented, and analyzed. Finally, we give some numerical examples related to the low-lying electronic states of a cluster model for K2NiF4 solid.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 368-376, 1998
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
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