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  • 1
    Electronic Resource
    Electronic Resource
    Possible improvements of the interaction energy calculated using minimal basis sets (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 219-240 
    Details
    ISSN: 1432-2234
    Keywords: Basis set superposition error ; Dispersion interaction ; Hydration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Interaction energies for H2O·H2O, H2O·F− and H2O·CH4 have been calculated using the LCAO MO SCF method with minimal basis sets, and employing the counterpoise method to eliminate the basis set superposition error. The results compare favourably with those obtained using extended basis sets. It is shown that for H2O·H2O and for the benzene-carbonyl cyanide complex a large part of the dispersion energy can easily be obtained as a sum of bond-bond dispersion energies calculated from a London-type formula using experimental values of the bond polarizability tensors. By considering the interaction between a water and a glycine molecule it is also shown that the dispersion energy plays an important role in the hydration of organic molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00572929
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  • 2
    Electronic Resource
    Electronic Resource
    Minimal basis sets in calculations of intermolecular interaction energies (1979)
    Springer
    Theoretical chemistry accounts 54 (1979), S. 187-203 
    Details
    ISSN: 1432-2234
    Keywords: Basis set superposition error ; Dispersion interaction ; Inter-molecuiar interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Several minimal (7, 3/3) Gaussian basis sets have been used to calculate the energies and some other properties of CH4 and H2O. Improved basis sets developed for these molecules have been extended to NH3 and HF and employed to H2CO and CH3OH. Interaction energies between XHn molecules have been calculated using the old and the new minimal basis sets. The results obtained with the new basis sets are comparable in accuracy to those calculated with significantly more extended basis sets involving polarization functions. Binding energies calculated using the counterpoise method are not much different for the new and the old minimal basis sets, and are likely to be more accurate than the results of much more extended calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00578339
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  • 3
    Electronic Resource
    Electronic Resource
    Non-additivity in water-ion-water interactions (1980)
    Springer
    Theoretical chemistry accounts 55 (1980), S. 257-266 
    Details
    ISSN: 1432-2234
    Keywords: Water-ion-water interactions, non-additivity in ∼ ; Interaction potential, non-additive part of the ∼ ; Clusters, Li+(H2O)n∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The three-body system Li+(H2O)2 was analyzed to study that non-additive part of the interaction potential which can be obtained by the Hartree-Fock approximation. For long and intermediate distances the three-body correction was found to be well represented by the induction energy, where bond dipoles are induced on each water molecule by point charges located on the (unpolarizable) lithium ion and on the other molecule respectively: for shorter distances this approximation was corrected by means of an exponential repulsive term. Such a potential model for non-additive interactions was extended to the more general situation Li+(H2O)n, and Monte-Carlo calculations were carried out on clusters containing up to six water molecules; comparison with other simulation results and with available data showed a significantly improved agreement with experiment. Tentative values for ΔH are presented for n =7, 8,..., 20, where experimental data are not available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549424
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  • 4
    Electronic Resource
    Electronic Resource
    Applicaition of the statistical method in the theory of intermolecular interactions (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 627-634 
    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 approximate way of calculating the supermolecular density applied in the Gordon and Kim method is examined. If the supermolecular density is approximated by a sum of the subsystem densities, the results for the individual contributions to the interaction energy (kinetic, potential) appear to be incorrect as compared with those obtained in the SCF approach and in first-order perturbation theory. However, a considerable improvement of the statistical results is obtained if a more suitably calculated supermolecular density is used. All calculations have been carried out for the He2 system.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130507
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  • 5
    Electronic Resource
    Electronic Resource
    Bethe logarithm and Lamb shift for the hydrogen molecular ion (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 287-319 
    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: A variational method is used to evaluate Bethe logarithm for the ground electronic state of the hydrogen molecular ion. The trial function employed in the calculations analytically represents the singular behavior of the exact solution of the variational problem for high virtual photon energies. This ensures that the accuracy of six significant figures can be obtained with basis sets not exceeding 70 functions. For the equilibrium internuclear separation of 2.0 bohr, the calculated value of the Bethe logarithm, equal to 2.31936, lies outside the bounds 2.35 and 2.56, representing the best previous estimation of this quantity. The accurate values of the Bethe logarithm for internuclear separations ranging from 0.6 to 6.0 bohr are tabulated and used to calculate the radiative corrections to the rovibrational energy levels of H2+, HD+, and D2+. The influence of these corrections on the transition and dissociation energies is also examined.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420205
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  • 6
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    Statistical Method and Molecular Binding (1956)
    American Physical Society
    Details
    Publication Date: 1956-05-15
    Print ISSN: 0031-899X
    Electronic ISSN: 1536-6065
    Topics: Physics
    Published by American Physical Society
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  • 7
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    Variational calculation of the energy levels for thetdμion (1987)
    American Physical Society
    Details
    Publication Date: 1987-12-01
    Print ISSN: 0556-2791
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Published by American Physical Society
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