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  • 1
    Electronic Resource
    Electronic Resource
    Analysis of the potential energy surface of Ar–NH3 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7809-7817 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The combination of supermolecular Møller–Plesset treatment with the perturbation theory of intermolecular forces is applied in the analysis of the potential energy surface of Ar–NH3. Anisotropy of the self-consistent field (SCF) potential is determined by the first-order exchange repulsion. Second-order dispersion energy, the dominating attractive contribution, is anisotropic in the reciprocal sense to the first-order exchange, i.e., minima in one nearly coincide with maxima in the other. The estimated second-order correlation correction to the exchange effect is nearly as large as a half ΔESCF in the minimum and has a "smoothing'' effect on the anisotropy of ε(20)disp. The model which combines ΔESCF with dispersion energy (SCF+D) is not accurate enough to quantitatively describe both radial and angular dependence of interaction energy. Comparison is also made between Ar–NH3 and Ar–PH3, as well as with the Ar dimer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457249
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen-bonded complex (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 4861-4866 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents the first ab initio attempt to reconstruct the observed band profile of the stretching fundamental vFX (X=H,D) in the FX⋅⋅⋅O(CH3)2 hydrogen-bonded system. The two-dimensional potential energy surface V(rFH,RF⋅⋅⋅O) is evaluated by means of large basis set SCF calculations. The related force constants up to the fourth order are obtained via the analytical fit to a polynomial expansion. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The side bands of the stretching fundamental vFX are described in terms of the vFX ±nvFX⋅⋅⋅O combination bands in excellent agreement with experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454697
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  • 3
    Electronic Resource
    Electronic Resource
    Intermolecular potential of the methane dimer and trimer (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4243-4253 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Heitler–London (HL) exchange energy is responsible for the anisotropy of the pair potential in methane. The equilibrium dimer structure is that which minimizes steric repulsion between hydrogens belonging to opposite subsystems. Dispersion energy, which represents a dominating attractive contribution, displays an orientation dependence which is the mirror image of that for HL exchange. The three-body correction to the pair potential is a superposition of HL and second-order exchange nonadditivities combined with the Axilrod–Teller dispersion nonadditivity. A great deal of cancellation between these terms results in near additivity of methane interactions in the long and intermediate regions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458757
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio study of the intermolecular potential of Ar–H2O (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2807-2816 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The combination of supermolecular Møller–Plesset treatment with the perturbation theory of intermolecular forces is applied in the analysis of the potential-energy surface of Ar–H2O. The surface is very isotropic with the lowest barrier for rotation of ∼35 cm−1 above the absolute minimum. The lower bound for De is found to be 108 cm−1 and the complex reveals a very floppy structure, with Ar moving freely from the H-bridged structure to the coplanar and almost perpendicular arrangement of the C2 –water axis and the Ar–O axis, "T-shaped'' structure. This motion is almost isoenergetic (energy change of less than 2 cm−1 ). The H-bridged structure is favored by the attractive induction and dispersion anisotropies; the T-shaped structure is favored by repulsive exchange anisotropy. The nonadditive effect in the Ar2–H2O cluster was also calculated. Implications of our results on the present models of hydrophobic interactions are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459857
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio study of intermolecular potential of H2O trimer (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2873-2883 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonadditive contribution to the interaction energy in water trimer is analyzed in terms of Heitler–London exchange, SCF deformation, induction and dispersion nonadditivities. Nonadditivity originates mainly from the SCF deformation effect which is due to electric polarization. However, polarization does not serve as a universal mechanism for nonadditivity in water. In the double-donor configuration, for example, the Heitler–London exchange contribution is the most important and polarization yields the wrong sign. Correlation effects do not contribute significantly to the nonadditivity. A detailed analysis of the pair potential is also provided. The present two-body potential and its components are compared to the existing ab initio potentials (MCY) as well as to empirical ones (RWK2,TIP,SPC). The ways to improve these potentials are suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459809
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2956-2960 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents the first ab initio attempt to construct the stretching fundamentals νFX and νF...N (X=H, D, Li) in the FX...NH3 complexes taking into account the mechanical anharmonicity. A potential-energy surface V(rFX,RF...N) grid was generated at the self-consistent-field and second-order Møller–Plesset levels. The coefficients fitting the potential-energy surface up to the fourth order have been used to compute the νFX and νF...N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The results are compared with the available experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459818
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  • 7
    Electronic Resource
    Electronic Resource
    Nonadditive effects in HF and HCl trimers (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7048-7056 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonadditive effects are calculated for (HF)3 and (HCl)3 complexes and analyzed via the combination of perturbation theory of intermolecular forces with Møller–Plesset perturbation theory (MPPT). In both systems the nonadditivity is dominated by the self-consistent field (SCF) deformation effect, i.e., mutual polarization of the monomer wavefunctions. Heitler–London exchange and correlation effects are of secondary importance. Three-body terms exhibit much lesser basis set dependence than the two-body effects and even quite moderate basis sets which are not accurate enough for treatment of two-body forces can yield three-body effects of quantitative quality. This is due in large measure to the additivity of strongly basis set dependent components such as uncorrelated and correlated electrostatics and dispersion. Various approximate models for the three-body potentials and total interaction in the (HF)3 cluster are analyzed from the point of view of their ability to predict the orientation dependence of interaction energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457322
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Deprotonation energy of ground and excited states of HCN
    Amsterdam : Elsevier
    Chemical Physics Letters 186 (1991), S. 356-362 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(91)90191-B
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  • 9
    Electronic Resource
    Electronic Resource
    Ground and excited state intramolecular proton transfer in OCCNN ring
    Amsterdam : Elsevier
    Chemical Physics Letters 204 (1993), S. 36-44 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(93)85602-K
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  • 10
    Electronic Resource
    Electronic Resource
    Proton transfers in hydrogen bonded systems. Electron correlation effects in (H"3NHOH"2)^+
    Amsterdam : Elsevier
    Chemical Physics Letters 79 (1981), S. 39-42 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(81)85283-9
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