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  • 1
    Electronic Resource
    Electronic Resource
    Model Study of Weak Bonding to Weakly Bound Dimers (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 11680-11686 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100030a010
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Static Dipole Polarizabilities of Organic Molecules. Ab Initio Calculations and a Predictive Model (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 5127-5132 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00123a015
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  • 3
    Electronic Resource
    Electronic Resource
    Anomalous isotope effect in Ar–H2S versus the normal effect in Ne–H2S (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 289-295 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Substitution of deuterium for hydrogen in the weakly bound cluster Ar–H2S is known to produce an anomalous effect in the ground vibrational state's average rotational constant 〈B+C〉/2 in contrast to deuteration of Ar–H2O. The anomalous effect develops from the vibrational dynamics, and we show in this report that the effect is not likely to be found for deuteration of the Ne–H2S cluster. Ab initio calculations were used to generate a potential-energy surface for Ne–H2S. That surface and a surface derived from it were used in rigid body diffusion quantum Monte Carlo calculations to obtain the rotational constants of the ground vibrational states and thereby determine whether deuterium substitution increases or decreases 〈B+C〉/2. From these results, we show that the exceptional vibrational dynamics of Ar–H2S are a consequence of a surface feature, the extensiveness of a low-energy trough. Though a similar trough is found for Ne–H2S, it is not as extensive. In carrying out these calculations, we achieve an assessment of the role certain surface features and their representations play in vibrational averaging. The calculations also provide a prediction that 〈B+C〉/2 for Ne–H2S, for which there is no spectroscopic value available yet, is within the range of 2344–2493 MHz. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478064
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  • 4
    Electronic Resource
    Electronic Resource
    Modeling weak interaction elements affecting the structures and vibrational red-shifts of ArnHF clusters (n=1 to ∞) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 6619-6632 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that a concise model potential can well account for the ground vibrational state rotational constants of Ar1−4HF clusters, the HF vibrational frequency shift of Ar1−4HF clusters, and the vibrational frequency shift of HF in an argon matrix. The model potential explicitly incorporates direct intermolecular polarization, which is a significant contributor to the stabilities of the clusters. Direct polarization produces an Ar–HF interaction that is different for HF in its ground vibrational state and its first excited vibrational state. That difference in interaction accounts for a sizable share of the HF red-shift for Ar clusters of all sizes. The calculations include full treatment of vibrational dynamics via quantum Monte Carlo for the ArnHF clusters with n=1–12, and these show small effects of weak mode vibrations on the HF red-shift. Calculations of the fully optimized equilibrium structures for n=1–176 clusters plus calculations with optimized lattice structures of four, five, six, and seven solvation shells (through n〉2000) were used for extrapolation to an infinite cluster limit value for the HF red-shift. The second solvation shell is found to be noticeably important in the matrix red-shift. Three-body dispersion in the model potential has a direct effect on the red-shifts in large clusters, but the indirect effect via the influence on Ar–Ar separation is small. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476077
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  • 5
    Electronic Resource
    Electronic Resource
    The weak interaction potential of Ar–H2S (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 5316-5323 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio calculations have been carried out to generate a potential energy surface for the Ar–H2S weakly bonded cluster. The surface displays a low energy trough with small barriers for the "orbit" of Ar about H2S. Basis set and correlation effects have been analyzed through a series of calculations at different levels, and the feature of a low energy trough seems assured. The nature of this surface has only little to do with electrostatic interaction, and so, a fairly good fit of the nonelectrical part of the potential surface is obtained with atom–atom Lennard-Jones potential terms. With different surface fits and a fully anharmonic analysis of the ground vibrational state, on-average rotational constants were calculated via rigid-body diffusion quantum Monte Carlo. These calculations show that certain intriguing spectroscopic manifestations of deuterium substitution are associated primarily with the trough feature of the surface.© 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473562
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  • 6
    Electronic Resource
    Electronic Resource
    Vibrational and correlation effects on properties of water (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 435-438 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Water ; Vibration ; Rotational constants ; Potential surface ; Property surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Large basis set, ab initio potential energy and property surfaces of water have been used with quantum Monte Carlo vibrational analysis in the evaluation of the molecule's rotational constants, zero-point energy, and dipole moment. While there are clearly differences in vibrational state parameters due to including correlation effects, the vibrational averaging effect on rotational constants is very nearly additive with the correlation effect. This has implications for evaluation and estimation of properties of molecules in specific vibrational states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050461
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum monte carlo vibrational dynamics in a property-based interaction potential scheme for weakly bound clusters (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 702-711 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The typical shallowness of the potential surfaces of weakly bound clusters implies sizable ground-state vibrational excursions in the weak modes, a feature often complicated by considerable anharmonicity. The difficulties of vibrational analysis are exacerbated as the number of weak modes increases with the number of molecules in a cluster. Quantum Monte Carlo (QMC) approaches offer a general suitability to the problem of vibrational dynamics of weakly bound clusters in that they can fully account for anharmonicity and large amplitude motions. We report on the effectiveness and convergence behavior of diffusion quantum Monte Carlo for both energies and the key spectroscopic values of vibrationally averaged rotational constants. QMC involves recurring evaluations of the interaction potential, and we show how property-based, two-and three-body potentials (e.g., those involving intrinsic molecular tensor properties) may be carefully linked to the QMC propagation steps. © 1997 by John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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