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  • 1
    Electronic Resource
    Electronic Resource
    Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 351-366 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Atomic dipole polarizabilities of Pb, Bi, Po, and At ; Molecular electric properties ; Dipole moments and polarizabilities of the fifth-row hydrides ; Relativistic contributions to atomic and molecular properties ; PbH4 ; BiH3 ; PoH2 ; AtH
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH3 (−0.499 a.u.), PoH2 (−0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., −0.177 a.u., and −0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113061
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  • 2
    Electronic Resource
    Electronic Resource
    Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties (1991)
    Springer
    Theoretical chemistry accounts 79 (1991), S. 123-140 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Molecular electric properties ; Dipole moments and polarizabilities of the second-row hydrides ; Basis set polarization approach
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The basis set polarization approach is employed for the generation of medium-size polarized GTO/CGTO basis sets for calculations of molecular dipole moments and polarizabilities. The excellent performance of the [13.10.4/7.5.2] GTO/CGTO polarized basis sets derived for Si through Cl is illustrated by the atomic polarizability results and SCF and MBPT data for dipole moments and polarizabilities of the second-row atom hydrides. The possible applications of the electric-property oriented polarized basis sets are discussed. The basis set data for Si through Cl are those for H and C through F append the paper.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01127101
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties (1991)
    Springer
    Theoretical chemistry accounts 81 (1991), S. 45-63 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Molecular electric properties ; Atomic polarizabilities of Ge, As, Se, and Br ; Dipole moments and polarizabilities of the third-row atom hydrides ; Basis set polarization approach ; Core polarization effects for the third-row elements ; Relativistic effects for the third-row elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The basis set polarization method is used to derive the first-order polarized basis sets for Ge through Br for calculations of atomic and molecular electric properties. The performance of the [15.12.9/9.7.4] GTO/CGTO basis sets generated in this study is verified in calculations of atomic dipole polarizabilities and dipole moments and polarizabilities of the third-row atom hydrides. Whenever accurate reference data are available for comparison, the excellent performance of the derived first-order polarized basis sets is demonstrated. The role of the core polarization and relativistic contributions to atomic and molecular is also investigated. The detailed basis set data for Ge through Br are given in Appendix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113377
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties (1992)
    Springer
    Theoretical chemistry accounts 81 (1992), S. 339-354 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Molecular electric properties ; Relativistic effects on electric properties ; Dipole polarizabilities of Sn, Sb, Te, and I ; Dipole moments and polarizabilities of the fourth-row atom hydrides (SnH4, SbH3, H2Te, HI) ; Core-polarization effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The basis set polarization method is used to generate the first-order polarized basis sets for Sn, Sb, Te, and I. The standard (spd) and extended (spdf) versions of those basis sets are derived for the purpose of calculations of dipole moments and dipole polarizabilities for molecules involving the fourth-row atoms. The verification of the performance of the generated polarized basis sets is achieved mainly by a cross-examination of different atomic and molecular results calculated in this paper. The role of the core-polarization and relativistic effects is investigated. It is shown that the relativistic contribution to dipole moments of the fourth-row hydrides is commensurate with the contribution due to electron correlation and must be explicitly considered in accurate calculations. The detailed basis set data for Sn through I are presented in the Appendix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01118573
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    Paper (German National Licenses)
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