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  • 1
    Electronic Resource
    Electronic Resource
    Atomic ionization potentials and electron affinities with relativistic and mass corrections (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 248-255 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Relativistic correction ; Mass correction ; Ionization potential ; Electron affinity ; Atoms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Relativistic corrections to ionization potentials (IPs) and electron affinities (EAs) of atoms with an atomic number Z≤54 are examined based on the first-order perturbation theory with an approximate Schrödinger form of the Dirac-Coulomb-Breit Hamiltonian. Using a Hartree-Fock (HF) wave function from the numerical HF method as the unperturbed function, both the LS-non-splitting and fine-structure corrections are evaluated together with the normal and specific mass corrections. The LS-non-splitting corrections are found to be important for IPs and EAs of transition metal atoms. The fine-structure corrections are generally larger in magnitude than the LS-non-splitting corrections for the atoms of groups 13–18 with Z≥31, and can never be neglected. Comparison of the IPs and EAs presented here and experimental IPs and EAs gives an estimation of the electron correlation correction for these properties. For some light atoms, the estimated values agree with the results directly obtained from correlated calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050227
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  • 2
    Electronic Resource
    Electronic Resource
    Valence p functions for alkali and alkaline-earth atoms (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 325-331 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Valence p orbitals ; Contracted Gaussian-type functions ; Alkali atoms ; Alkaline-earth atoms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Contracted Gaussian-type function (CGTF) basis sets are reported for valence p orbitals of the six alkali and alkaline-earth atoms Li, Be, Na, Mg, K, and Ca for molecular applications. These sets are constructed by Roothaan–Hartree–Fock calculations for the ns → np excited states of atoms, in which both linear and nonlinear parameters of CGTFs are variationally optimized. The present CGTF sets reproduce well the numerical Hartree–Fock ns → np excitation energies: the largest error is 0.0009 hartrees for Li. New CGTFs are tested with diatomic Li2, Na2, K2, and MH molecules, where M = Li, Be, Na, Mg, K, and Ca, by self-consistent-field (SCF) and multiconfiguration SCF calculations. The resultant spectroscopic constants compare well with those of more elaborate calculations and are sufficiently close to experimental values, supporting the efficiency of the present set for the valence p orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050448
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    Paper (German National Licenses)
    Fulltext
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