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  • 1
    Electronic Resource
    Electronic Resource
    Hybrid quantum/classical simulation and kinetic study of the vibrational predissociation of Cl2(centered ellipsis)Nen (n=2, 3) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4577-4588 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A hybrid quantum/classical method is applied to the vibrational predissociation of van der Waals clusters containing a diatomic molecule and several rare gas atoms, Cl2(centered ellipsis)Nen (n=2, 3). The vibrational degree of freedom of the diatomic is treated quantum mechanically while all the other degrees of freedom are treated classically. A kinetic mechanism is proposed in order to interpret the dynamics in terms of the following elementary steps; vibrational predissociation (VP), intramolecular vibrational redistribution (IVR), and evaporative cooling (EC). The resulting lifetimes are in very good agreement with the experimental linewidth measurements of Janda and co-workers, and with the quantum mechanical reduced-dimension results of Le Quéré and Gray on Cl2(centered ellipsis)Ne2. The final rotational state distributions agree very well with the experimental results and exhibit a quasistatistical behavior. The final vibrational distributions reproduce the main experimental features. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479219
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: "Time evolution of reactants, intermediates and products in the vibrational predissociation of Br2⋅⋅⋅Ne: A theoretical study" [J. Chem. Phys. 113, 10130 (2000)] (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7713-7713 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The lower part of Fig. 6 was erroneous, due to a transcription error. The MDQT and experimental results now show a much better agreement with the quantum mechanical ones for the Δv=−2 channel of the Br2⋅⋅⋅Ne(v=27) vibrational predissociation, as was the case for the other channels and the other initial vibrational levels. The rest of the paper is unchanged. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1361066
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  • 3
    Electronic Resource
    Electronic Resource
    Time evolution of reactants, intermediates, and products in the vibrational predissociation of Br2(centered ellipsis)Ne: A theoretical study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10130-10142 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A hybrid quantum/classical simulation of the vibrational predissociation of the Br2(centered ellipsis)Ne cluster in the B state is carried out. The resulting lifetimes and final rovibrational state distributions compare very well with the experimental measurements, as well as with accurate quantum mechanical results. The time-evolution of the reactants, products, and intermediates is analyzed by a kinetic mechanism, comporting three elementary steps: direct vibrational predissociation (VP), intramolecular vibrational redistribution (IVR), and evaporative cooling (EC). The importance of intramolecular vibrational redistribution followed by evaporative cooling relative to direct vibrational predissociation is shown to evolve from 100% of VP for the lowest initial vibrational level v=10 to 53% for the highest one v=27. In the cases where IVR is important, the complexes are shown to explore the whole configuration space, in contrast with the cases where dynamics are governed by direct vibrational predissociation for which the complexes mainly evolve in the region around the T-shaped equilibrium configuration. A time-dependent picosecond experiment is proposed to detect the IVR intermediates, based on their different structure. It consists of exciting the complex with a first laser and probing the intermediates with a second laser to an electronic state with a minimum in the collinear configuration where the initially excited state wave function has no weight. The ground state of the positive ion is proposed as the final state, so that ions are detected. An appreciable population of intermediates is predicted for initial excited levels with v≥20. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1323506
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  • 4
    Electronic Resource
    Electronic Resource
    Double- and triple-zeta Slater-type basis sets with common exponents (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 167-171 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Optimized basis sets – Slater-type functions – Common exponent restriction – Hartree–Fock energies – Atoms He to Ar
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Double- and triple-zeta basis sets of Slater-type functions (STFs) are developed for the 17 atoms from He to Ar. For computational economy, the exponents of STFs corresponding to the same atomic subshell are restricted to be common. Instead, the principal quantum numbers of the STFs are thoroughly optimized within the framework of integer values to reduce the energy loss due to the common exponent restriction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000125
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  • 5
    Electronic Resource
    Electronic Resource
    An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 189-194 
    Details
    ISSN: 1432-2234
    Keywords: Keywords: Excited states ; Slater-type orbital basis set ; Electronic spectra small clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Potential-energy curves for the ground state and lower excited states of the Cd2 dimer have been calculated. They are obtained using a multireference doubles excitation configuration interaction procedure and employing Slater basis sets, previously optimized at the self-consistent-field level for excited states of the Cd atom. The spectroscopic constants and excitation energies for the bound states of Cd2 have been compared with experimental as well as other theoretical results. The ground state of Cd2 is essentially repulsive and presents a shallow van der Waals minimum. The computed adiabatic electronic transitions are in good agreement with the experimental ones.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000134
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  • 6
    Electronic Resource
    Electronic Resource
    Modified coupled cluster amplitudes (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 245-252 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The factorization of amplitudes of multiple excitations from those of elementary (single and double) excitations is only reliable when excitation energies are nearly additive. Such deviations from additivity may be important, especially in solid-state physics problems. Instead of introducing many-body operators in the coupled-cluster expansion, one may take into account the effect of these deviations from the additivity of excitation energies by proper energy-dependent corrections to the usual product of amplitudes. Their efficiency is illustrated on several model problems where the traditional approach gives poor results. © 1995 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560827
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  • 7
    Electronic Resource
    Electronic Resource
    Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 115-132 
    Details
    ISSN: 0020-7608
    Keywords: coupled-cluster ; 1-D and 2-D spin-frustrated lattices ; 1-D and 2-D electron lattices ; Heisenberg and Hubbard Hamiltonians ; polyacetylene dimerization ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified coupled cluster method is applied to the research of the ground-state energy of periodic systems described by model Hamiltonians. The reference function is always a strongly localized function. The method is applied first to Heisenberg Hamiltonians and spin-frustrated one-dimensional (1-D) chain and square lattices, starting from Neel functions or from products of bond singlets. The same method is then applied to Hubbard Hamiltonian for 1-D chain and two-dimensional (2-D) square lattices starting from Neel function or products of bond molecular orbitals (MOs). In both cases the wave operators involve a very limited number of local operators. Despite its simplicity, the method is able to treat quite satisfactorily highly degenerate situations, approaching correctly the highly delocalized regime from the Neel function or the highly correlated regime from a product of bond MOs. However, the method is not precise enough to treat the subtle phenomenon of bond alternation of polyacetylene. The coupled cluster method from strongly localized reference functions represents an elegant and quite efficient exploratory tool, but its accuracy is limited by the poor treatment of collective effects.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 115-132, 1998
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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