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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio dynamic dipole polarizabilities for O2, its photoabsorption spectrum in the Schumann–Runge region, and long-range interaction coefficients for its dimer (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9802-9810 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Perturbed states representing the response to an external electric field are obtained in the multireference averaged coupled pair functional formalism based on orbitals which are optimized in a perturbed multireference self-consistent field procedure. For each perturbing operator perturbed wave functions for several frequencies of the perturbing field are obtained simultaneously. From these sets of perturbed states reduced spectra are derived which represent effective oscillator strength distributions. The broad shape of the Schumann–Runge continuum leads to a poor description of the dynamic polarizability for frequencies approaching the first pole when only vertical transitions are considered. To account for this effect the absorption spectrum in the Schumann–Runge region is calculated and the polarizability is described up to the range of anomalous dispersion. The dynamic polarizabilities and the interaction coefficients are found to be in excellent agreement with experimental data where it is available. Significant differencies of up to 20% are observed between our anisotropic interaction coefficients and earlier estimates obtained from semiempirical anisotropic dipole oscillator strength distributions. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477680
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  • 2
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘Ab initio dynamic dipole polarizabilities for O2, its photoabsorption spectrum in the Schumann–Runge region, and long-range interaction coefficients for its dimer' " [J. Chem. Phys. 111, 11236 (1999)] (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 11238-11239 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The oscillator strengths of the discrete part of the Schumann–Runge band system is recalculated from single-state calculations using the adiabatic potential curve. Potential curves for three 3Πu states are computed. The integrated oscillator strength for the 3Πu←3Σu transition is recalculated from four-state coupled diabatic calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480482
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  • 3
    Electronic Resource
    Electronic Resource
    Dynamic multipole polarizabilities and reduced spectra for OH, application to the long-range part of the two lowest potential surfaces of the OH–CO complex (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9625-9633 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The formalism of the two-center expansion of the long-range interaction potential is extended to molecules which may be in a degenerate state. As a consequence of this degeneracy the common long-range interaction coefficients have to be replaced by "long-range interaction matrices." The formalism is applied to the OH–CO complex and leads to an accurate description of the long-range part of its potential surfaces. The reduced spectra that represent the dynamic polarizabilities of the subsystems are obtained in the single excitation multi-reference averaged coupled pair approach. They also serve to calculate the interaction matrices. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480295
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  • 4
    Electronic Resource
    Electronic Resource
    Dynamic multipole polarizabilities, reduced spectra, and interaction coefficients for N2 and CO (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9618-9624 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reliable ab initio reduced spectra that serve to calculate dynamic polarizabilities as well as long-range interaction coefficients are presented. The reduced spectra are constructed from perturbed functions that are computed in the single excitation multi-reference averaged coupled pair approach. The static dipole polarizabilities are of the same quality as values obtained in a recent study using elaborated coupled cluster expansions. The dynamic dipole polarizabilities are in excellent agreement with all experimental data available. The higher multipole polarizabilities (l≤3) are also expected to be the most reliable ones up to date. The interaction coefficients for the N2–N2 interaction perfectly match the coefficients obtained from semiempirical anisotropic oscillator strength distributions. For the CO–CO interaction, however, the same quantities differ by up to 10%. We believe our coefficients to be accurate to 3%. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480336
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio dynamic multipole polarizabilities and hyperpolarizabilities of H2O and the long-range interaction coefficients for its dimer (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 1532-1543 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Perturbed states representing the response to an external electric field are obtained from multi-reference configuration interaction wavefunctions. The multi-configurational reference function is designed to represent the ground state as well as the perturbed and even the first excited states on equal footing, i.e., orbital optimization is performed in a perturbed multi-reference self-consistent field procedure. For various perturbing operators, several perturbed wavefunctions for different frequencies of the perturbing field are obtained simultaneously with the corresponding lowest excited state. From these sets of perturbed and excited states, reduced spectra are derived which represent effective oscillator strength distributions and serve to calculate dynamic polarizabilities, hyperpolarizabilities, and long-range interaction coefficients. The results for both the dynamic polarizabilities and the interaction coefficients are found to be in excellent agreement with experimental data and other accurate theoretical values. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475551
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  • 6
    Electronic Resource
    Electronic Resource
    Dipole-allowed excited states of N2: Potential energy curves, vibrational analysis, and absorption intensities (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6438-6449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The three lowest adiabatic potential energy curves for each of the two dipole-allowed symmetries, 1Σu+ and 1Πu, are calculated in the multireference configuration–interaction framework. Diabatic potentials and corresponding coupling elements are obtained by diagonalizing the electronic operator r2 which serves to discriminate Rydberg and valence type states. A large basis set and judiciously chosen active orbital and configuration spaces furnish smooth and reliable potential curves. However, a vibrational analysis of the coupled systems in diabatic representation still shows some disappointing deviations from the experimental interference patterns of overlapping absorption bands that are highly sensitive to potential energy differences. Starting from the calculated curves, a fitting procedure accounting also for empirical information yields potential energy curves and diabatic coupling elements that reproduce all details of the experiment very well. These recommended results also serve to identify residual defects in the ab initio curves mainly as vertical shifts. The performance of other commonly used ab initio methods for the calculation of excited states is briefly discussed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1400139
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  • 7
    Electronic Resource
    Electronic Resource
    Dynamic multipole polarizabilities and long range interaction coefficients for the systems H, Li, Na, K, He, H−, H2, Li2, Na2, and K2 (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7845-7858 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Different approaches to the calculation of dynamic polarizabilities are briefly discussed and compared. Using a perturbational approach dynamic multipole polarizabilities are calculated from full valence configuration interaction wave functions. The polarizabilities are expressed in terms of reduced spectra which, in turn, are used to compute the dispersion and induction coefficients for all combinations of the systems listed, including anisotropic contributions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465663
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  • 8
    Electronic Resource
    Electronic Resource
    Long-range interaction coefficients for the metastable states of He (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 8351-8352 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Following the lines presented in a recent paper [J. Chem. Phys. (unpublished)] reduced spectra representing the dynamic polarizabilities are reported with special emphasis on accurate values for the metastable states of the He atom. Together with the reduced spectra taken from Ref. 1, long range interaction coefficients are computed for all combinations between the three lowest He states and the atoms H, Li, Na, K, and H−.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465610
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  • 9
    Electronic Resource
    Electronic Resource
    Static dipole polarizabilities of N2, O2, F2, and H2O (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1282-1288 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Standard ab initio methods are used to determine static dipole polarizabilities as the static limit of perturbational and derivative methods to calculate dynamic polarizabilities. The performance of multireference configuration-interaction wavefunctions in the perturbational procedure is found to be very promising for its application in dynamic polarizabilties calculations. Results of the perturbational and derivative approach based on wavefunctions of different structure are compared and improved dipole polarizabilities are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467820
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