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  • Copernicus  (22)
  • American Geophysical Union  (18)
  • Public Library of Science  (12)
  • American Institute of Physics (AIP)  (11)
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  • 1
    Electronic Resource
    Electronic Resource
    Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7375-7384 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electrostatic relationships necessary for the quantum-mechanical evaluation of the properties of a solute experiencing sudden changes in its internal charge distribution are here presented in a form suitable to perform accurate quantum-mechanical calculations of the solute properties. Attention has been paid to express the boundary conditions in the most convenient form and to avoid further constraints on the elaboration of the computational procedures. The approach exploits the separation of orientational (inertial) and electronic (inertialess) components of the polarization and complements the polarizable continuum method [Chem. Phys. 65, 239 (1982)], usually employed for static descriptions. Examples of application of the method to photoionization and electronic transitions processes are shown.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464728
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  • 2
    Electronic Resource
    Electronic Resource
    A theoretical model of solvation in continuum anisotropic dielectrics (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 6837-6845 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new formulation of the polarizable continuum method (PCM) is presented to describe the electrostatic interaction between molecular solutes and anisotropic media (e.g., liquid crystals, crystalline matrices). The main features of the PCM (ab initio treatment of solute, cavity of arbitrary shape, dielectric reaction described with apparent charges) are maintained, though in this case polarization charges are present both on the cavity surface and in the bulk of the dielectric. A simplified method, saving about half of the computational time, is also presented. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469120
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  • 3
    Electronic Resource
    Electronic Resource
    Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 3888-3897 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the theory of the analytical first and second derivatives of the Hartree–Fock energy for a molecular solute with respect to the nuclear coordinates, within the framework of the polarizable continuum model. The formulation refers to a cavity with an accurately modelled molecular shape.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467506
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  • 4
    Electronic Resource
    Electronic Resource
    Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 7495-7502 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Analytical expressions for the derivatives of the free energy of solution of molecular solutes with respect to the dielectric constant and to a parameter defining the size of the cavity are here presented. These derivatives refer to a version of the model that describes solutes at ab initio Hartree–Fock level (as well as at the classical level) placed within a cavity reproducing the molecular shape. Attention is paid to the appropriate description of the boundary conditions which determine the integral value of the apparent charge spread on the cavity surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466842
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  • 5
    Electronic Resource
    Electronic Resource
    Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4611-4620 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizabilities for molecular solutes described within the framework of the polarization continuum model. The formulation refers to a cavity with an accurately modeled molecular shape. Calculations of the components of the α, β, and γ polarizability tensors of some polyatomic molecules, in different molecular conformations are presented and discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471208
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  • 6
    Electronic Resource
    Electronic Resource
    Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 10556-10564 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a theory for the calculation of the self-consistent-field dynamical polarizability and hyperpolarizabilities of molecular solutes described within the framework of the polarization continuum model. The formulation is characterized by the use of a cavity accurately modeled on the molecular shape of the solvated compound, and of a frequency dependent dielectric permittivity for the solvent. Calculations of the components of polarizability α, first and second hyperpolarizabilities β and γ tensors of H2CO in water and in benzene are reported and discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472771
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  • 7
    Electronic Resource
    Electronic Resource
    Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 5151-5158 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute's electronic charge lying outside its boundaries (charge tails). The correction strategies developed so far can be shown to work insufficiently, since they only correct the global charge defect, but lead to considerable local errors. The present paper will be focused on the theoretical and technical aspects of this problem, and it will present in detail a new method which allows a very refined treatment of solute's charge tails in the outer space; some numerical results of solutes in water will be shown and discussed. As further analyses, the introduction of Pauli repulsion term will be considered, and the implications all these effects have on molecular properties, such as (hyper)polarizabilities, numerically evaluated. The new approach has been implemented within the framework of the polarizable continuum model (PCM). © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473558
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  • 8
    Electronic Resource
    Electronic Resource
    Host–guest interactions in fluorinated polymer electrolytes: A 7Li–13C NMR study (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3761-3768 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gel-type electrolytes based on fluorinated polymers are of interest for electrochemical devices. We present a 7Li–13C solid-state NMR and modulated differential scanning calorimetry (MDSC) study of gel electrolytes based on a copolymer poly(vinylidene fluoride) (PVdF)–hexafluoropropylene (HFP) activated with a nonaqueous solution ethylene carbonate (EC)–propylene carbonate (PC)–LiN(CF3SO2)2. We show that the narrowing of the Li lineshape is decoupled from the glass transition. The behavior of the longitudinal relaxation times, T1, confirms that the host polymer matrix simply behaves like a quasiinert cage for the solution. These results are confirmed by 13C NMR at the magic angle (MAS) data, which show that the presence of the polymer does not significantly affect the chemical shift changes induced in the EC/PC carbons by the imide salt. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479656
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  • 9
    Electronic Resource
    Electronic Resource
    Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium–water and calcium–ammonia potentials (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5448-5459 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The use of the polarizable continuum model to develop ab initio effective pair potentials is extended to multicomponent solutions. The methodology takes into account nonadditivity effects on pair interactions computing wave functions perturbed by the solvent. Ca2+–water and Ca2+–ammonia potentials suitable for aqueous ammonia solutions are presented. These effective ab initio pair potentials present smaller binding energies with respect to strictly ab initio two-body potentials. The reduction is higher in Ca2+–ammonia (28%) than in Ca2+–water (22%) and brings to a small gap the difference between the binding energies of the two ligands with Ca2+ when solvent effects are considered. As a first test, metal-ligand clusters of different size and composition have been studied. The comparison with restricted Hartree–Fock ab initio calculations shows good agreement for the largest clusters considered. Results confirm that the presented methodology, based on the polarizable continuum model, describes in a proper way the interactions in the condensed phase, where the ion completes its coordination sphere. The cluster results also show that ammonia can displace water in the first ion coordination with a tendency to change the coordination number from 8 to 9 when the ion is fully surrounded by the former, the ninth ammonia molecule being positioned in an intermediate situation between the first and the second coordination shells. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1453956
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  • 10
    Electronic Resource
    Electronic Resource
    Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5460-5470 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ca2+ aqueous solutions containing different proportions of ammonia have been studied by means of molecular dynamics simulations. Previously developed ab initio effective pair potentials, in the framework of the polarizable continuum model, and only tested at a cluster computation level, have been employed to describe ion–ligand interactions. Structural and dynamic changes present in the neighborhood of the ion as a function of the ammonia concentration have been followed. Results show a preferential solvation for ammonia, even at very low concentrations. For the pure aqueous solution, calcium ion is coordinated by eight water molecules, while the presence of ammonia favors an equilibrium between an octa and enna-coordinated situation when this ligand becomes predominant, confirming the prediction of cluster calculations. However, the increase in the coordination number is followed by an intrinsic loss of stability for the identifiable solvated structures because of the larger tendency of ammonia to participate in solvent exchange phenomena. Solvent exchange events show, for the most simple case (water–water exchange), a marked mechanistic variety. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1453957
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