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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6334-6349 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the complexes are calculated using a variational method. A self-consistent field approach is used to optimize the basis sets for bending and stretching motion in the van der Waals complex. The calculated spectra compare very well with those measured in near-infrared experiments. The computations provide a systematic analysis of the relative stability and rigidity of the different complexes, the very large zero-point energy effects, and the unusual nature of the rovibrational wave functions in these van der Waals molecules. The predicted spectra contain some new bands with surprisingly large intensities that might be detectable in experiments.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 376-383 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Metastable Ar+2 (Ar+2 →Ar++Ar) has been observed in a double-focusing mass spectrometer from ions created by 70 eV electron bombardment of an Ar cluster beam. New ground and excited state potential energy curves have been calculated for Ar+2, and these have been used to show that metastability is due to radiative decay from the II(1/2)u state of the ion. It is shown that vertical (FC) ionization from neutral Ar2, with a vibrational temperature of approximately 30 K, results in a significant fraction of the ions occupying the II(1/2)u state. Detailed pressure dependent measurements show that collision-induced dissociation does not contribute to the observed Ar+ signal. The mean kinetic energy released to the Ar+ has been measured as 44 cm−1 in the center-of-mass frame, and calculations show that this value is consistent with the proposed mechanism.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2818-2833 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Three-dimensional potential energy and electric dipole moment functions for the electronic ground state of H2O+ have been calculated from highly correlated multiconfiguration reference configuration interaction (MRCI) electronic wave functions. The analytic representations of these functions have been used in vibrational and perturbational calculations of the rovibrational absorption spectrum of H2O+. The quartic force fields in normal coordinates have been employed in the evaluation of the equilibrium spectroscopic constants in H2O+, D2O+, and HDO+ by perturbation theory. The equilibrium structure, vibrational band origins, centrifugal distortion constants and rotational energy levels agree very well with the available experimental data. Absolute vibrational band intensities have been calculated from the dipole moment functions and are compared with theoretical integrated band intensities. The radiative lifetimes of excited vibrational states exhibit mode specific variations. The rotationally resolved room temperature absorption spectra have been evaluated ab initio for the pure rotational and the ν2, 2ν2, ν1, ν3, and 3ν2 transitions. The rovibrational electric dipole transition matrix elements and absolute line intensities are given for the most intense transitions. These data take full account of anharmonicity effects and vibration–rotation coupling.
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 7002-7007 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that a simple Gaussian model for exchange yields Kohn–Sham virtual orbital energies that are in significantly better agreement with Hartree–Fock theory than those arising from functionals based on the uniform electron gas. Also we show that normalization of the Gaussian model significantly improves the accuracy of total exchange energies, and that reparametrizing a Becke-type asymptotic correction leads to total exchange energies which are only slightly less accurate than B88. Errors in HOMO–LUMO gaps for this new functional are typically less than a third of the corresponding B88 errors. Many-body perturbation theory using B88 exchange in the zeroth-order Kohn–Sham problem is shown to be divergent or very slowly convergent for some typically well-behaved closed shell systems; using the functional presented here, though, convergence is in each case at a rate comparable with normal Møller–Plesset perturbation theory. © 2000 American Institute of Physics.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3392-3399 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple model is presented for the potential energy functions of rare gas dihalides RgX2, which uses empirical potentials for diatomic fragments and takes properly into account anisotropic interactions between atoms, resulting in diabatic potentials which correlate with the ground state X2 molecule and Rg atom. Specific results are obtained for potential energy surfaces of ArX2 (X =F, Cl, Br, I) complexes and compared to those from several widely used models based on pairwise additive isotropic interactions. All these earlier models are found to underestimate the binding in the linear geometry, predicting a complete absence of a linear bound state; this feature is especially significant for ArF2 in which the anisotropic model predicts the linear configuration to be more stable. The new anisotropic model leads to Ar–X2 dissociation energies in good agreement with experiments. © 1995 American Institute of Physics.
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  • 6
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 88 (1984), S. 4852-4854 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
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  • 7
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 89 (1985), S. 2186-2192 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5133-5141 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy curves of the two lowest 2Σ+ (X,B) and the two lowest 2Π (A,C) electronic states of the AlF+ and AlCl+ molecular ions have been calculated using highly correlated multireference configuration interaction (MR-CI) wave functions. It is found that both 2Σ+ states and the C 2Πr state are bound, whereas the A 2Πi state is repulsive. Electronic transition moment functions for all six pairs of states of both ions have also been calculated and used for evaluation of the radiative transition probabilities between bound vibrational states. The calculated charge distributions show that the X and C states are dominated by Coulombic attraction between a doubly charged positive aluminum and the singly charged negative halogen ion. The results provide a new assignment of the photoelectron spectra of the neutral AlF. They are also in good agreement with the recently observed optical B–X emission spectra of both molecular ions and C–X bands of AlCl+. The absence of C–X emission of AlF+ is most likely due to predissociation of the C 2Πr state by the repulsive A 2Πi state.
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 3666-3677 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Argon dimer ions have been generated via three different techniques: (1) autoionization; (2) vertical ionization of neutral Ar2; (3) ionization and subsequent fragmentation of argon cluster ions. In experiments (2) and (3) the dimers and clusters are formed via the adiabatic expansion of argon in a supersonic beam. In each case Ar+2 ions have been mass selected and subjected to single-photon infrared excitation (912–1094 cm−1) using a line-tunable carbon dioxide laser in a crossed-beam arrangement. Only those Ar+2 ions with internal energies within 1000 cm−1 of a dissociation limit yield Ar+ photofragments, the kinetic energy spread of which has been measured using an electrostatic analyzer. The photofragment kinetic energy spectra of dimer ions formed by autoionization do not exhibit any dependence on the angle of laser polarization; it is proposed that such behavior is due to the presence of a high thermal rotational temperature (500 K). In contrast, the corresponding spectra of Ar+2 formed via vertical ionization, exhibit two quite distinct features, one of which shows a strong dependence on laser polarization angle. Calculations show that the latter behavior is most probably due to photodissociation out of an excited spin–orbit state of Ar+2. A very pronounced increase in Ar+2 infrared photodissociation signal is observed as a function of increasing nozzle stagnation pressure. To account for such behavior it is proposed that, following ionization, argon cluster ions fragment to give dimer ions in excited vibrational/rotational levels both in the electronic ground and an excited spin–orbit state.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 68 (1985), S. 87-100 
    ISSN: 1432-2234
    Keywords: Perturbation series convergence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Møller-Plesset perturbation energies, up to as much as 48th order, have been calculated for H2O (RHF and UHF framework) and NH2 (UHF framework) atC 2v geometries (r e , 1.5r e and 2r e ). Atr e , the RHF and UHF series rapidly converge, but at2r e , the RHF series converges erratically with an energy at 43rd order within 10−7 hartree of the exact value whereas the UHF series converges smoothly, but very slowly, and for H2O has an error in excess of 10−5 hartree at 48th order. The significance of these results is discussed.
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