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  • Biochemistry  (1)
  • Bond theory  (1)
  • Key words: Collision complexes  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Calculation of ground- and excited-state potential energy curves for barium-rare gas complexes in a pseudopotential approach (1998)
    Springer
    Theoretical chemistry accounts 100 (1998), S. 117-123 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Collision complexes ; Pseudopotential method ; Potential curves
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Adiabatic potential curves for the ground state and several low-lying excited states of the barium atom interacting with Ne, Ar, Kr and Xe have been obtained from valence ab initio configuration-interaction calculations. Atomic cores are replaced by scalar-relativistic l-dependent pseudopotentials, while core-polarization potentials are used for describing correlation contributions of the rare-gas atoms and the Ba2+ cores. Implications of the resulting potential curves for the interpretation of experimental data are discussed, together with first applications of the curves for calculating absorption profiles of the (6s 2)1S→(6p)1P Ba transition.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050372
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  • 2
    Digitale Medien
    Digitale Medien
    Pseudopotential calculations for methyl compounds of zinc and magnesium (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 1029-1037 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH3)n (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540110905
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Modern Theoretical Views on the Chemical Bond (1965)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 4 (1965), S. 660-670 
    Details
    ISSN: 0570-0833
    Schlagwort(e): Theoretical chemistry ; Wave mechanics ; Bond theory ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Starting from classical concepts, semi-empirical approaches to an understanding of the chemical bond are critically discussed, particularly with respect to their limitations. Rules such as the additivity of the bond constants and the octet rule are reviewed in relation to new chemical compounds. It is shown that these rules are not sufficient to explain chemical bonding; this is also true of the simple concept of hybridization, the basis of which is discussed. Some generally valid statements regarding the chemical bond can be propounded on the bais of wave-mechanical considerations. It is shown that the hybridization concept and a number of other rules are too primitive to provide generally valid information or a basis for predictions about the chemical bond, and even that they are partly based on false premises. A better foundation for an understanding of the chemical bond can only be laid with the aid of wave mechanics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/anie.196506601
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