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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Accounts of chemical research 19 (1986), S. 202-208 
    ISSN: 1520-4898
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 454-460 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe a new method to truncate and recouple basis functions in general variational calculations based on a direct-product representation of multidimensional wave functions. The method is presented for molecular vibrations; however, the procedure is quite general and can be used in any basis set expansion method. The direct-product Hamiltonian matrix @sH is decomposed into a block diagonal matrix @sH0 plus a remainder @sH1. A new subset of basis functions is obtained by diagonalizing @sH0. This subset of basis functions is shown to be eigenfunctions of a Hamiltonian in a reduced dimensionality space, "dressed'' by the remaining degrees of freedom. These dressed eigenfunctions are then augmented by the component of the original direct-product basis in which @sH0 is diagonal. The new basis is recoupled using an energy selection criterion, yielding a substantial reduction in the size of the final full Hamiltonian matrix. The method also suggests a generalization of the vibrational self-consistent field method, in which explicit correlation is included in the reduced dimensionality space. An illustrative example of the truncation/recoupling method is given for the vibrational states of HCO, where a major reduction in the order of the Hamiltonian matrix is achieved relative to the conventional direct-product method.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1021-1029 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We apply a recently formulated quantum theory of diatom–diatom reactions [Q. Sun and J. M. Bowman, Int. J. Quant. Chem., Quant. Chem. Symp. 23, 9 (1989)] to a model collinear H2+A2→H+HA2 reaction, where A has the mass of a hydrogen atom. The theory assumes one diatom bond is nonreactive, and the reactive scattering Hamiltonian is written in terms of hyperspherical and cylindrical coordinates. The potential-energy surface used is the PK2 H+H2 surface augmented by a harmonic degree of freedom describing the nonreactive A2. Details of the formulation and solution of the coupled-channel equations are given, along with convergence tests, and a discussion of the new state-to-state transition probabilities. In particular, the partial quenching of the well-known collinear H+H2 resonances is noted.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4615-4624 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report three-dimensional L2 basis-set calculations of eigenvalues and eigenfunctions of CIHCI and IHI for zero total angular momentum. Comparisons are made to previous calculations of resonance energies and the bound state in IHI. These eigenfunctions are used in simulations of the photodetachment spectra of ClHCl−→CIHCI+e− and IHI−→IHI+e−. The spectra are convoluted with Gaussian weight functions as was done in very recent simulations of Schatz, based on coupled-channel scattering calculations, and in the experiments of Neumark and co-workers.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4192-4194 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the first coordinated stabilization and coupled channel scattering calculations of resonances for a realistic, triatomic molecule, HCO, using a global, ab initio potential-energy surface. The two set of calculations are in excellent agreement with each other for the nine resonance energies reported.
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5201-5210 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We apply a recently developed, reduced dimensionality quantum theory of diatom–diatom reactive scattering [Q. Sun and J. M. Bowman, Int. J. Quantum Chem., Symp. 23, 115 (1989] to the exoergic H2+CN→H+HCN reaction, for zero total angular momentum. A new semiempirical, three-dimensional potential surface, which is based in part on ab initio calculations of the saddle point properties is also reported. Reaction probabilities for the ground and first excited bending states of HCN are calculated for total energies up to 1.0 and 1.06 eV, respectively. The results show a strong preference for formation of HCN (0vb1) and HCN (0vb2), vb=0 and 1, starting with ground vibrational state reactants. Reaction probabilities for vibrational excitation of H2 or CN are also reported for both bending states of HCN. Vibrational excitation of H2 is found to be far more effective in promoting reaction than vibrational excitation of CN.
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3046-3046 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational population of carbon dioxide,after collision with translationally hot hydrogen atoms has been reported recently(ref.1). It is contended that the population distribution can be explained by a rotational rainbow mechanism for the rotational excitation.(AIP) :m
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 215-225 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Coupled-channel scattering calculations are reported for H+CO using an ab initio potential energy surface. Rotational state-to-state transition probabilities are presented for resonant and direct scattering for J=0 and treating CO as a rigid rotor. The presence of a barrier to complex formation in this system is found to have a crucial role in determining which asymptotic rotational states couple strongly to the resonances. In addition, a propensity for even-Δj transitions is seen for direct scattering and also for rotational states which do not couple to the resonances for resonant scattering. The features of the potential surface which are responsible for these results are uncovered by using distorted wave Born and Franck–Condon approximations. Tests of phase space theory and the statistical adiabatic channel model are made for resonant scattering. One important conclusion of these tests is that the bending motion of the HCO transition state is apparently not adiabatic.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 816-817 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple method is described to adjust a potential energy surface to improve agreement with experiment. An application is made to the ab initio HCO potential energy surface.(AIP)
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