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  • Atomic, Molecular and Optical Physics  (4)
  • Atomic and molecular structure and dynamics  (1)
  • B3Πu+-state of molecular iodine  (1)
  • 1
    ISSN: 1573-9171
    Keywords: femtosecond dynamics ; experiment ; pump-probe ; laser induced fluorescence ; B3Πu+-state of molecular iodine ; vibrational-rotational wavepacket model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Dynamics of the nuclear motion in the bound electronic B-state of the I2 molecule was studied in the real time scale. Experiments were performed by the femtosecond “pump-probe” technique, which measured the dependence of the intensity of fluorescenceP(Δt) in the highly excited f-state on the time delay between pump and probe pulses. TheP(Δt) dependence observed has an oscillating character with a period of −300 fs. The pump pulse was generated by a femtosecond dye laser and amplified in a pulse dye laser amplifier; its spectral width was 5.6 nm, the wavelength in the center of the spectrum was 614 nm, and the duration was 90 fs. The probe pulse was generated in a KDP crystal due to duplication of the light frequency; its spectral width was 1.2 nm, the wavelength in the center of the spectrum was 307 nm, and the duration was 120 fs. TheP(Δt) dependence on the parameters of the probe and pump pulses was theoretically analyzed in terms of the quantum model based on the known energies of electronic vibrational-rotational states in the X-, B-, and f-terms of the iodine molecule. Experimental and calculatedP(Δt) plots at time delays of up to l.5 ps and time resolution of less than 100 fs were compared. Values of potentials in the X-, B-, and f-terms of the iodine molecule, spectra, and durations of pump and probe pulses are sufficient data for quantitative calculation of the experimentally obtainedP(Δt) plot.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 71-85 
    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: A variational principle for the transition matrix is considered. Conception of the MC SCF (in particular, CASSCF) approach for the transition matrix is proposed as a solution of the variational problem on the optimal evolution of a packet of two stationary states with some additional conditions. An ordinary MC SCF method for a single state is a special case of the proposed approach. Some aspects of the solving of the equations for the optimal transition matrix are treated. The method can be used in atomic and molecular calculations of transition energies, oscillator strengths, and other properties. © 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
    Additional Material: 17 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 1711-1716 
    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: An algorithm for the evaluation of the matrix elements of the U(2n) generators in the spin-orbit basis [induced by the U(n) ⊗ U(2) subgroup] is proposed. This algorithm can be used for calculations with spin-dependent Hamiltonians for many-electron problems.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 453-463 
    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: An approach for a space-separated calculation of the wave function in the valence and core regions of a molecule is proposed. As the first step, the calculation of the orbitals (or two-component spinors in the relativistic case) in the valence region by the effective core potential (ECP) method is performed. Then, it is followed by a restoration of orbitals (four-component spinors) expanded on spherical harmonics in the core regions of heavy atoms. Theoretical questions of the variational calculation of the molecular orbitals are considered in some core region limited by a sphere. Inclusion from the electronic cloud outside this region is reduced by the necessity of taking into account the orthonormality and boundary conditions together with an effective external field in respect to the selected core region.This method may be used for calculation of matrix elements of operators that are singular near nuclei (P, T-odd interactions, hyperfine structure, etc.). A substantial computational saving can be reached because the method enables, by the most optimal way, to combine the advantages of two well-developed approaches: molecular ECP calculations in the Gaussian basis set and one-center numerical atomic calculations with an external field. It is especially important when the relativistic effects are taken into account. © 1996 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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  • 6
    Publication Date: 2011-08-10
    Description: Author(s): L.V. Skripnikov, A.V. Titov, A. N. Petrov, N. S. Mosyagin, and O. P. Sushkov Recently, the ferroelectric Eu 0.5 Ba 0.5 TiO 3 was suggested for experimental searches of the electron electric dipole moment. To analyze results of the experiment and interpret them in terms of fundamental constants, the effective electric field E eff   acting on unpaired electrons of the europium cation... [Phys. Rev. A 84, 022505] Published Tue Aug 09, 2011
    Keywords: Atomic and molecular structure and dynamics
    Print ISSN: 1050-2947
    Electronic ISSN: 1094-1622
    Topics: Physics
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