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  • Conical intersection  (1)
  • Springer  (1)
  • Kluwer Academic
  • Springer  (1)
  • Kluwer Academic
  • 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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