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  • 1
    Electronic Resource
    Electronic Resource
    Factors contributing to distortion energies of bent hydrogen bonds. Implications for proton-transfer potentials (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 6565-6574 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100354a055
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  • 2
    Electronic Resource
    Electronic Resource
    Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 1781-1788 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100368a015
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical studies of the X˜ 2Π and A˜ 2Σ+ states of He⋅SH and Ne⋅SH complexes (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 9549-9561 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The two-dimensional potential energy surfaces for the X˜ 2Π and A˜ 2Σ+ states of the He⋅SH and Ne⋅SH complexes have been calculated using the restricted open-shell coupled cluster theory [RCCSD(T)] and the triple-zeta augmented correlation consistent polarized basis sets with an additional (3s3p2d2f1g) set of bond functions. In the case of the A˜ 2Σ+ state of Ne⋅SH the entire surface has also been developed using the quadruple-zeta basis set with bond functions as exploratory calculations demonstrated significant differences between the RCCSD(T) results obtained with the triple- and quadruple-zeta basis sets. These potentials are somewhat shallower and less anisotropic in comparison to the surfaces for the related He⋅OH and Ne⋅OH complexes. In contrast to He⋅OH and Ne⋅OH, we find that the linear Rg–SH (Rg=He, Ne) configurations are in all but one case lower in energy than the Rg–HS geometries. Variational calculations of the bound rotation-vibration states have been performed using Hamiltonians that included the RCCSD(T) potentials. The calculated ground-vibrational-state dissociation energy, D0, the frequency of the intermolecular stretching vibration, and the rotational constant are in very good agreement with the available experimental results for the X˜ 2Π state of both Ne⋅SH and Ne⋅SD. The energies of rotation-vibration levels for the Ne⋅SH and Ne⋅SD complexes in the A˜ 2Σ+ state calculated using the triple- or quadruple-zeta potentials differ significantly, but agreement with the experimental rovibrational transition frequencies and rotational constants is very good regardless of which potential is used. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1321304
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  • 4
    Electronic Resource
    Electronic Resource
    An ab initio study of the potential energy surface and spectrum of Ar–CO (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 4604-4612 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The two-dimensional potential energy surfaces for the Ar–CO complex have been developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. The most accurate results have been obtained with the augmented correlation-consistent polarized triple zeta basis set (aug-cc-pVTZ) with an additional (3s3p2d2f1g) set of bond functions. The minimum of −104.68 cm−1 has been found at (R,aitch-theta)=(3.714 Å, 92.88°), where R and aitch-theta denote the Jacobi coordinates with aitch-theta=0° corresponding to the linear Ar–OC geometry and aitch-theta=180° to the linear Ar–CO geometry. Dynamical calculations have been performed to determine the frequencies of various rotational and rovibrational transitions. The overall agreement with experiment is good. For example, the calculated frequencies of the intermolecular bending and stretching vibrations, 12.015 and 18.520 cm−1, respectively, agree very well with the experimental values (12.014 and 18.110 cm−1). © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481043
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  • 5
    Electronic Resource
    Electronic Resource
    Ground state potential energy curves for He2, Ne2, Ar2, He–Ne, He–Ar, and Ne–Ar: A coupled-cluster study (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 10520-10528 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy curves for three homonuclear (He2, Ne2, Ar2) and three heteronuclear (He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using several correlation consistent basis sets and the supermolecule single and double excitation coupled-cluster theory with noniterative perturbational treatment of triple excitations, CCSD(T). The most accurate results were obtained with the aug-cc-pV5Z basis set supplemented with an additional (3s3p2d2f1g) set of bond functions. The results obtained with a smaller aug-cc-pVQZ+(3s3p2d2f1g) basis set are almost as accurate. Both basis sets give results in better agreement with potentials based on experiments than the recent results obtained with larger d-aug-cc-pV6Z and t-aug-cc-pV6Z basis sets but without bond functions. For each complex and each basis set a fitted potential energy curve is given. In addition, for each complex, with the exception of He2, the values of Re, De, B0, D0, and 〈R〉0 are given. For He2 no bound states were found so only the values of Re and De are presented. For Ne2, Ar2, and Ne–Ar the calculated frequencies of vibrational and pure rotational transitions are shown to be in good agreement with the experimental results. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480430
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  • 6
    Electronic Resource
    Electronic Resource
    An ab initio study of He–F2, Ne–F2, and Ar–F2 van der Waals complexes (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 860-869 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Single and double excitation coupled-cluster approach with noniterative perturbational treatment of triple excitations [CCSD(T)] has been used to calculate the ground state potential energy surfaces for He–F2, Ne–F2, and Ar–F2 van der Waals complexes. Calculations have been performed with the augmented correlation consistent triple zeta basis sets supplemented with an additional set of bond functions (aug-cc-pVTZ+bf). Single point calculations for approximate minima have also been performed with a larger quadruple zeta basis set (aug-cc-pVQZ+bf). For He–F2 and Ar–F2 the CCSD(T) results show that the linear configuration is lower in energy than the T-shaped one. For Ne–F2 the CCSD(T) interaction energies of the two configurations are virtually the same. The linear configuration of each complex has been found to be much more sensitive than the T-shaped one to the changes of the F–F bond length with the interaction becoming weaker when the F–F bond length is shortened from its equilibrium value and stronger when it is lengthened. More detailed analysis shows that sensitivity of component energies such as exchange, dispersion, and induction is much greater than that of supermolecule results. High-order correlation corrections have been found to play an important role in determining the relative stability of the linear and T-shaped configurations. The harmonic approximation zero-point vibrational energy for He–F2 exceeds the depth of both wells. For Ne–F2 the zero-point vibrational energy is greater for the linear configuration and, because of that, the complex has a T-shaped ground vibrational state. When the zero-point vibrational energy is taken into account for the Ar–F2 complex the linear and the T-shaped configurations are found to have nearly identical energies. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478053
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  • 7
    Electronic Resource
    Electronic Resource
    Hydrogen bonding and proton transfers involving triply bonded atoms. Acetylene and hydrocyanic acid (1987)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 109 (1987), S. 4199-4206 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00248a013
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  • 8
    Electronic Resource
    Electronic Resource
    Hydrogen bonding and proton transfers involving the carboxylate group (1989)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 111 (1989), S. 23-31 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00183a004
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  • 9
    Electronic Resource
    Electronic Resource
    An ab initio study of the Ar–HCN complex (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1416-1423 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy surfaces for the ground state of the Ar–HCN complex have been calculated at several levels of theory, including the single and double excitation coupled-cluster method with noniterative perturbational treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlation-consistent polarized triple zeta basis set supplemented with bond functions (aug-cc-pVTZ+bf). The global minimum with a well depth of approximately 141 cm−1 has been found for the linear Ar–H–C–N geometry (aitch-theta=0.0°) with the distance R between the Ar atom and the center of mass of the HCN molecule equal to 8.52a0. In addition, the potential energy surface has been found to contain a long channel that extended from the bent configuration at R=7.39a0 and aitch-theta=59.7° (a well depth of 126 cm−1) toward the T-shaped configuration with R=7.16a0 and aitch-theta=107.5° (a well depth of 121 cm−1). The interaction energies have been analyzed using perturbation theory of intermolecular forces. The location of the global minimum is determined by the anisotropy of the dispersion and induction effects. The ground vibrational state dissociation energy D0 determined by the collocation method has been found to be 105 cm−1. The wave number of the Σ1 bend amounts to 4.2 cm−1, somewhat below the experimental value (5.5 cm−1). © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478016
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  • 10
    Electronic Resource
    Electronic Resource
    Ab initio study of the O2(X 3Σg−)+Ar(1S) van der Waals interaction (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 7731-7737 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A potential energy surface for the Ar(1S)+O2(X 3Σg−) interaction is calculated using the supermolecular unrestricted Møller–Plesset (UMP) perturbation theory and analyzed via the perturbation theory of intermolecular forces. The global minimum occurs for the T-shaped geometry, around 6.7 a0. Our UMP4 estimate of the well depth of the global minimum is De=117 cm−1 and the related ground state dissociation energy obtained by diffusion Monte Carlo calculations is 88 cm−1. These values are expected to be accurate to within a few percent. The potential energy surface also reveals a local minimum for the collinear geometry at ca∼7.6 a0. The well depth for the secondary minimum at the UMP4 level is estimated at De=104 cm−1. The minima are separated by a barrier of 23 cm−1. The global minimum is determined by the minimum in the exchange repulsion in the direction perpendicular to the O–O bond. The secondary, linear minimum is enhanced by a slight flattening of the electron density near the ends of the interoxygen axis. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473798
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