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  • Computational Chemistry and Molecular Modeling  (5)
  • Relativistic effects  (5)
  • Molecular electric properties  (4)
  • Theoretical, Physical and Computational Chemistry  (4)
  • Ag+  (2)
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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
    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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  • 3
    Electronic Resource
    Electronic Resource
    Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb (1996)
    Springer
    Theoretical chemistry accounts 94 (1996), S. 93-104 
    Details
    ISSN: 1432-2234
    Keywords: Polarized basis sets ; Relativistic effects ; Douglas-Kroll no-pair approximation ; Dipole polarizabilities of Zn, Cd, Hg — Dipole moments of CuH, AgH, and AuH ; Polarizabilities of atomic ions: Cu+, Ag+, Zn2+, Cd2+, Hg2+
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The technique developed earlier for the generation of the so-called first-order polarized basis sets for accurate non-relativistic calculations of molecular electric properties is used to obtain similar basis sets suitable for calculations in the Douglas-Kroll no-pair approximation. The corresponding (relativistic) basis sets are devised for atoms of the Groups Ib and IIb of the periodic table and tested in calculations of atomic polarizabilities and dipole moments of the coinage metal hydrides. Excellent performance of these basis sets has been found in the case of molecular calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00194934
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  • 4
    Electronic Resource
    Electronic Resource
    Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation II. Groups Ia and IIa (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 166-175 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Polarized basis sets ; Relativistic effects ; Douglas-Kroll approximation ; Ionization potentials of group Ia and IIa metals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The technique previously developed for the generation of the so-called first-order polarized basis sets for accurate non-relativistic calculations of molecular electric properties is used to obtain similar basis sets suitable for calculations in the Douglas-Kroll no-pair approximation. The corresponding (relativistic) basis sets are constructed for atoms of groups Ia and IIa of the Periodic Table and tested in calculations of atomic and ionic polarizabilities. Also the first ionization potential of the group Ia and the first and second ionization potential of the group IIa metals have been evaluated to provide additional qualification of the generated basis sets. The present results are compared with earlier non-relativistic and quasirelativistic data and the role of the relativistic effect is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050219
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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    Electronic Resource
    Electronic Resource
    Correlation effects in externally perturbed many-electron systems (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 147-167 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Different methods for the calculation of the electron correlation contribution to atomic and molecular properties are analyzed and evaluated. The methods based on the self-consistent solution of the external perturbation problem are shown to offer several formal and computational advantages. The analysis of the correlation perturbation series for properties of many-electron systems indicates the importance of the appropriate treatment of unlinked diagrammatic contributions. In particular, the standard limited configuration interaction scheme based on single and double substitutions in the reference function may significantly suffer from the erratic treatment of unlinked clusters and needs to be corrected appropriately. The basis set choice for the calculation of highly accurate values of properties is also discussed. In order to circumvent the dimensionality problem the use of basis sets with explicit dependence on the external perturbation strength is recommended and methods for their choice and optimization are presented. A particular attention is paid to the many-body perturbation theory involving singly and doubly substituted intermediate states and based on the coupled Hartree-Fock solution for the one-electron perturbation problem. Different computational aspects of this method are discussed and compared with other techniques currently in use.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230116
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  • 9
    Electronic Resource
    Electronic Resource
    Variable basis sets in perturbation theory: Numerical finite perturbation versus analytic approach (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 147-167 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the problem of determining variational, external-field-dependent corrections to nonoptimal zero-field nonlinear parameters. Both a direct analytic perturbation analysis and finite perturbation methods are described in a general way and in detail for the SCF approximation. The abstract theory is illustrated by reference to the results of several explicit calculations. Also, the sensitivity of the results to the choice of zero-field values is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150203
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  • 10
    Electronic Resource
    Electronic Resource
    Time-dependence of wave functions and the calculation of transition intensities (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 409-423 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The standard formalism of the perturbation theory for time-dependent perturbations follows from the assumption that the exact solution of the unperturbed time-independent problem is known. The consequences of this assumption are analyzed.Particular attention is given to the methods used for the evaluation of transition intensities. It is shown that the traditional intensity formula in most cases violates the assumptions underlying its derivation. It is shown that for the given ansatz concerning the form of the approximate wave function, the transition intensities should be determined from the variation treatment of the corresponding time-dependent problem. The wave functions of both states involved in the transition should be given the same amount of variation flexibility. This condition is satisfied if the transition intensity expression follows from the complete timedependent perturbation treatment of the perturbed system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350306
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