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  • 1
    Electronic Resource
    Electronic Resource
    Selective Vibrational Excitations in Proton-Water Collisions: A Study Based on CI Calculations (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 64-75 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100001a013
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  • 2
    Electronic Resource
    Electronic Resource
    Control of Chemical Chaos and Noise: A Nonlinear Neural Net Based Algorithm (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 4992-5000 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100014a020
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  • 3
    Electronic Resource
    Electronic Resource
    Chemical Resonance and Chaotic Response Induced by Alternating Electrical Current (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 11889-11895 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100031a016
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  • 4
    Electronic Resource
    Electronic Resource
    Correlation effects and vibronic coupling features in the interaction of H− ions with N2 molecules (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 156-164 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper discusses the calculation of the potential energy surfaces (PES) for the electronic singlet states of C2v and C∞v symmetries of a nitrogen molecule interacting with the atomic hydrogen negative ion. The behavior of such surfaces is analyzed as a function of relative orientations and also of the molecular internal coordinate. The PES's have been obtained using an ab initio, multireference configuration interaction method (MRDCI) and the effects of correlation forces and of basis set size are analyzed in order to understand the role of electron transfer (ET) processes which are likely to take place during closer collisions between partners and which are suggested to be responsible for the vibronic coupling effects which occur during low-energy scattering. The general features of the orientational anisotropy of this interaction, of its dependence on the molecular coordinate, and of the strength of its coupling with the impinging negative ion are also analyzed and discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471861
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  • 5
    Electronic Resource
    Electronic Resource
    The lower C2v potential energy surfaces of the singlet states of H2O: A computational study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 5153-5164 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present here computational results on 15 C2v potential energy surfaces (PES) of H2O in its singlet state, while further results on the doublet state of the cation of the same system will be reported in a following paper. The PES are shown as 2D contour maps. Reaction pathways for symmetric dissociation of H2O and photoionisation spectra of H2O are discussed and analyzed in some detail. The results were obtained using ab initio multireference configuration interaction (MRDCI) calculations at 184 nuclear arrangements and should provide one of the most extensive analysis of the electronic features of this very important chemical system. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471142
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  • 6
    Electronic Resource
    Electronic Resource
    Periodic, quasiperiodic, and chaotic potentials generated by electrochemical concentration cells: Local and global dynamics (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5126-5135 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We extend previous work describing the passive electrical coupling of two periodic chemical states to include quasiperiodic and chaotic states. Our setup resembles an electrochemical concentration cell (a battery) whose half cells [continuous-flow stirred tank reactors (CSTRs)] each contain the Belousov–Zhabotinsky (BZ) reaction. For a closed electrical circuit the two half cells are weakly coupled by an external variable resistance and by a constant low mass flow. This battery may produce either periodic, quasiperiodic, or chaotic alternating current depending on the dynamic BZ states chosen in the half cells. A lower fractal dimensionality is calculated from the electrical potential of a single chaotic CSTR than from the difference potential (relative potential) of the two chaotic half cell potentials. A similar situation is observed in model calculations of a chaotic spatiotemporal system (the driven Brusselator in one space dimension) where the dimensionality derived from a local time series is lower than the dimensionality of the global trajectory calculated from the Karhunen–Loeve coefficients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467368
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  • 7
    Electronic Resource
    Electronic Resource
    The lower C2v potential energy surfaces of the doublet states of H2O+: A computational study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7560-7568 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we extend our previous study (F. Schneider, F. Di Giacomo, and F. A. Gianturco, J. Chem. Phys. 104, 5153) on the topology of the electronic states of the neutral H2O molecule in C2v symmetry by examining the lowest ten potential energy surfaces of the water molecular cation in its doublet states. The relevant electronic energy surfaces of H2O+ are shown as 2D contour maps where possible reaction pathways for several low-lying potential energy surfaces of H2O+ are clearly seen and therefore can be discussed and analyzed in some detail. The present results were obtained using ab initio multireference configuration interaction calculations at 184 nuclear arrangements, as described in our previous paper dealing with the neutral H2O. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472582
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  • 8
    Electronic Resource
    Electronic Resource
    On some structural properties of various electronic states of the hydroxonium ion (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 3952-3961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations have been carried out for several excited electronic states of the protonated water molecule the hydroxonium ion H3O+ at the level of highly correlated, multireference double-excitation configuration-interaction (MRD-CI) computations for several potential energy profiles of the system. It was found that different structural geometries exist for the ground and for the excited electronic states and that such geometries are very helpful for a quantitative interpretation of previous mass spectrometric fragmentation patterns. The general features of the umbrella motion in several electronic states are described for the title system and their importance for the analysis of the above spectra is shown for the first time. The possible extension of the present study to analyze charge-exchange and direct inelastic collision experiments in molecular beams is briefly outlined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467513
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  • 9
    Electronic Resource
    Electronic Resource
    Excited electronic states of protonated acetylene. II. Anisotropy of the potential energy surface (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 1985-1989 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Extensive ab initio configuration interaction calculations have been carried out for different directions of approach of a proton to a rigid acetylene molecule. The calculated potential energy curves of several singlet states are presented. The anisotropy we found allows us to explain features of the charge transfer mechanism during proton–acetylene collisions as observed in recent molecular beam experiments. An important theoretical conclusion is the preference of the linear approach of protons in collisions with acetylene for the formation of acetylene ions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465259
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  • 10
    Electronic Resource
    Electronic Resource
    Experimental measurement of stochastic potentials and relative stabilities in a bistable chemical system (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 5771-5776 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the experimental measurement of a stochastic potential in a bistable chemical system, the iodate–arsenous acid reaction. The reaction, run in a continuous flow stirred tank reactor, is driven by a fluctuating reactant flow which causes the system to move randomly between the two stable steady states. We calculate the probability of the system being in a particular state, and the probability distributions depend on the average flow rate. The experimental results are in agreement with predictions of the Fokker–Planck equation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464869
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