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  • 1
    ISSN: 1432-2234
    Keywords: Key words: Electronic quenching ; Nonadiabatic coupling ; Diabatic states ; Conical intersection
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The quenching of Li (1s 22p; 2P) to Li (1s 22s; 2S) by H2 is considered using coupled-cluster and multireference configuration-interaction techniques. C 2 v (2A1, 2B2) and C ∞ v (2Π,2Σ+) sections of the 12A′ and 22A′ potential energy surfaces are determined. The C 2 v portion of the 12A′−22A′ seam of conical intersection is studied. Perhaps the most significant finding is a surprising trifurcation of this seam into a portion with only C s symmetry and the aforementioned C 2 v portion. The adiabatic-to-diabatic state transformation is considered in the vicinity of the seam of conical intersection using both perturbation theory and the dipole moment operator. The 2B2 section of the 22A′ potential energy surface exhibits an exciplex in the general vicinity of the seam of conical intersection. The 2Π section of the 22A′ potential energy surface possesses a global minimum lying 1.86kcal/mol below the Li (2P)+H2 asymptote. A van der Waals-like minimum with C ∞ v symmetry was found on the 12A′ potential energy surface.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The local-scaling transformation version of density functional theory is extended to the treatment of excited states. This is accomplished in the context of the super-particle formulation of Katriel [Int. J. Quant. Chem. 23(19$3)1767]. It is shown that for a given superparticle generating wave function, the energy density functional corresponding to the excited-state super-system may be explicitly constructed. The derivation of an Euler-Lagrange equation for the composite excited-state density is discussed. A preliminary calculation for the 21S state of helium is reported.
    Type of Medium: Electronic Resource
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