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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3049-3058 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A one-electron pseudopotential hole–particle formalism is implemented to investigate excitations in xenon molecules and clusters. Within this framework, averaged relativistic electron-Xe and electron-Xe+ pseudopotentials are determined to incorporate the excited particle contributions. A consistent hybrid scheme for spin–orbit coupling is developed, involving an atoms-in-molecules type approximation for the hole and a pseudopotential operator for the particle. The reliability of the one-electron pseudopotential scheme is first checked on the atomic spectrum of xenon and the transferability to high excited states is demonstrated. The molecular behavior of the formalism is also investigated by determining the potential energy curves of the lowest excimer states of Xe2*. The spectroscopic constants (De, ωe, and ωexe, respectively) are found to be 4173, 108, and 1.17 cm−1 for state (1)0u−(6s 3P2), 4197, 109, and 1.11 cm−1 for state (1)1u(6s 3P2), and 4250, 107, and 1.14 cm−1 for state (1)0u+(6s 3P2). © 2002 American Institute of Physics.
    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 117 (2002), S. 3059-3073 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ω electronic states of the Xe2* excimer dissociating into Xe(5p6, 1S0)+Xe* (5p56s, 5p56p, 5p55d, 5p57s, and 5p57p) are determined using a one-electron hole–particle formalism including spin–orbit coupling. A partially diabatic correlation of the states is achieved. The content of the states in terms of the ionic cores and the Rydberg electron is analyzed theoretically by means of molecular natural orbitals and their overlaps with orbitals of the separated atoms. The spectroscopic molecular constants of all bound states dissociating up to the Xe+Xe*(7s) limit are determined. This theoretical determination of the electronic structure is used to survey and discuss a wide pannel of experimental data characterizing the spectroscopy of the Xe2* excimer and involving both the gerade and ungerade states. © 2002 American Institute of Physics.
    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 108 (1998), S. 480-484 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The temperature effect on the Xe2* excimer emission near 172 nm was studied up to 1100 K. As the temperature is increased, the line shape becomes asymmetric, its width increases and its maximum shifts to the blue. The results were simulated using Franck–Condon calculations. Good agreement between the experimental data and the derived profiles was obtained using a Morse potential for the excited state. The deduced parameters for this potential are De=0.51±0.01 eV, re=3.06±0.05 Å and β=0.85±0.05a0−1. Comparisons were made with available data. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The temperature dependence of the emissions from the 0+(3P1)and 1(3P2) Kr*Ar exciplex states in the range 85–350 K was studied using time resolved techniques, vacuum ultraviolet synchrotron radiation, and argon samples doped with minimal amounts of krypton. As the temperature is increased, the emission shifts to the blue, its width increases by almost a factor of 2, and the line shape becomes asymmetrical. The experimental line shapes have been simulated by means of Franck–Condon density calculations using the available ground state potential of Aziz and Slaman [Mol. Phys. 58, 679 (1986)] and by modeling the exciplex potentials as Morse curves. The potential parameters for the 0+ and 1 states are re=5.05±0.01 and 5.07±0.01 a0, respectively; De=1150±200 cm−1 and β=1.4±0.1 a0−1 for both states. The latter two values yield ωe=140 cm−1 and ωexe=4.3 cm−1. The energy positions of the exciplexes's wells and their depths are compared with published results. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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