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  • 1
    Electronic Resource
    Electronic Resource
    Electron correlation and relativistic effects in the coinage metal compounds. II. Heteronuclear dimers: CuAg, CuAu, and AgAu (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2991-2999 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electric properties of heteronuclear dimers of the coinage metals are calculated at the level of the CCSD(T) approximation applied to 38 electrons of the valence and next-to-valence atomic shells. The relativistic effects are accounted for by using the scalar approximation to the Pauli hamiltonian. Both the pure relativistic and mixed relativistic-correlation contributions to energies and electric properties are computed. All calculations have been carried out by using the recently developed first-order polarized basis sets of the coinage metal atoms. In the non-relativistic approximation all studied dimers show only a moderate degree of polarity; the non-relativistic CuAg turns out to be the most polar dimer with the Cu(−)Ag(+) polarity. The relativistic effects considerably reduce the negative value of the CuAg dipole moment, change the sign of the CuAu dipole moment, and make the AgAu molecule the most polar species in the series. Simultaneously, the parallel component of the dipole polarizability shows only a small relativistic contraction. The calculated quasirelativistic interaction potentials have a correct behavior in the vicinity of their minima and give the Re and ωe values in complete agreement with experiment. Much less satisfactory are the dissociation energy data which seem to suffer from the single reference configuration approximation. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470487
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure and electric properties of the alkali metal dimers (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9692-9704 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dipole moments and dipole polarizabilities of a series of the alkali metal atom dimers involving Li, Na, K, and Rb are calculated at the level of different coupled cluster approximations as well as the complete active space self-consistent-field approach followed by the perturbation treatment of the dynamical correlation effects. All reported calculations have been carried out with recently developed polarized basis sets. The electron correlation effects on these electric properties are studied within the valence and valence plus next-to-valence shell approximations. Also the relativistic contribution is calculated by using the quasirelativistic scalar (mass–velocity+Darwin terms) approximation. A comparison of results of different methods indicates that the values calculated by the coupled clusters method in which one- and two-electron clusters are treated iteratively and the three-body terms perturbatively [as defined in the CCSD(T) method] are well saturated in terms of the electron correlation contribution to molecular electric properties of the dimers. The achieved agreement with available experimental data is for most molecules fairly good. The interpretation of the electric property data is based on the analysis of the valence and core-polarization contributions and the observed regularities are elucidated in terms of simple molecular orbital ideas. The dipole moments of the heteronuclear dimers follow the pattern predicted by electronegativities of the two atoms. The perpendicular component of the electric dipole polarizability has been found to mostly reflect its atomlike origin, while the parallel one is intimately related to the electronic structure of the week bonding in the dimers. The relativistic effect becomes of certain importance only for the rubidium compounds. The results of our calculations are compared with ab initio and empirical pseudopotential data and with more recent calculations using the density functional theory methods. Our results indicate that the density functional methods lead to fairly reliable polarizability data, though they depend on the choice of the exchange and exchange-correlation potentials. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469984
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  • 3
    Electronic Resource
    Electronic Resource
    Polarized basis sets for high-level-correlated calculations of molecular electric properties (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 353-371 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Electric dipole polarizabilities of Zn, Cd, Hg, and their positive ions ; Electron correlation effects on atomic properties ; Relativistic effects on atomic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The first-order polarized basis sets are generated for Zn, Cd, and Hg and their performance is tested in high-level-correlated calculations of electric dipole polarizabilities of these atoms. The present results calculated at the level of the non-relativistic CCSD(T) approximation with 12 explicitly correlated electrons are: 40.4 a.u. for Zn, 56.3 a.u. for Cd, and 58.0 a.u. for Hg. Upon including the relativistic and electron correlation-relativistic corrections within the quasirelativistic scheme based on the mass-velocity and Darwin terms these values are reduced to 37.9 a.u., 47.6 and 31.8 a.u., respectively. The derived polarized basis sets have been also used for the evaluation of the dipole polarizability of singly and doubly positive ions of the group IIb elements and are recommended for calculations of interaction energies and interaction-induced electric properties in both neutral and charged systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01133080
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  • 4
    Electronic Resource
    Electronic Resource
    Electron correlation and relativistic effects in the coinage metal compounds (1995)
    Springer
    Theoretical chemistry accounts 92 (1995), S. 253-267 
    Details
    ISSN: 1432-2234
    Keywords: Dipole moments of CuH, AgH, AuH ; Electron correlation effects ; Relativistic effects ; Polarized basis sets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The first-order polarized basis sets of the coinage metal atoms have been used to perform high-level-correlated calculations of the dipole moment in the series of the MeH (Me=Cu, Ag, Au) molecules. The relativistic effects were accounted for by using the quasirelativistic approach based on the mass-velocity and Darwin terms in both the SCF HF and correlated level approximations. The non-relativistic coupled cluster calculations with complete treatment of one- and two-body clusters and perturbative correction for the three-body terms (CCSD(T) predict the following sequence of the dipole moment data: 1.13 a.u. for CuH, 1.35 a.u. for AgH, and 1.21 a.u. for AuH. Upon including the relativistic correction the calculated dipole moments turn out to be 1.05 a.u. for CuH, 1.14 for AgH, and 0.64 a.u. for AuH. The influence of the electron correlation and relativistic effects on the electronic distribution in the MeH molecules is discussed. A comparison of calculations with different number of explicitly correlated electrons gives an approximate scheme for the estimation of the core polarization/correlation contribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01125950
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  • 5
    Electronic Resource
    Electronic Resource
    Polarized basis sets for high-level-correlated calculations of molecular electric properties VIII. Elements of the group IIb: Zn, Cd, Hg (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 353-371 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Polarized basis sets ; Electric dipole polarizabilities of Zn ; Cd ; Hg ; and their positive ions ; Electron correlation effects on atomic properties ; Relativistic effects on atomic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary. The first-order polarized basis sets are generated for Zn, Cd, and Hg and their performance is tested in high-level-correlated calculations of electric dipole polarizabilities of these atoms. The present results calculated at the level of the non-relativistic CCSD(T) approximation with 12 explicitly correlated electrons are: 40.4 a.u. for Zn, 56.3 a.u. for Cd, and 58.0 a.u. for Hg. Upon including the relativistic and electron correlation–relativistic corrections within the quasirelativistic scheme based on the mass–velocity and Darwin terms these values are reduced to 37.9 a.u., 47.6 and 31.8 a.u., respectively. The derived polarized basis sets have been also used for the evaluation of the dipole polarizability of singly and doubly positive ions of the group IIb elements and are recommended for calculations of interaction energies and interaction-induced electric properties in both neutral and charged systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01133080
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Electron correlation and relativistic effects in the coinage metal compounds. I. The coinage metal hydrides (1995)
    Springer
    Theoretica chimica acta 92 (1995), S. 253-267 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Dipole moments of CuH ; AgH ; AuH ; Electron correlation effects ; Relativistic effects ; Polarized basis sets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The first-order polarized basis sets of the coinage metal atoms have been used to perform high-level-correlated calculations of the dipole moment in the series of the MeH (Me=Cu, Ag, Au) molecules. The relativistic effects were accounted for by using the quasirelativistic approach based on the mass–velocity and Darwin terms in both the SCF HF and correlated level approximations. The non-relativistic coupled cluster calculations with complete treatment of one- and two-body clusters and perturbative correction for the three-body terms (CCSD(T) predict the following sequence of the dipole moment data: 1.13 a.u. for CuH, 1.35 a.u. for AgH, and 1.21 a.u. for AuH. Upon including the relativistic correction the calculated dipole moments turn out to be 1.05 a.u. for CuH, 1.14 for AgH, and 0.64 a.u. for AuH. The influence of the electron correlation and relativistic effects on the electronic distribution in the MeH molecules is discussed. A comparison of calculations with different number of explicitly correlated electrons gives an approximate scheme for the estimation of the core polarization/correlation contribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01125950
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    Paper (German National Licenses)
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