Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2

Yukako Asano, Satoshi Yabushita

研究成果: Article査読

21 被引用数 (Scopus)

抄録

Lower-lying potential curves of Br2 are calculated by the spin-orbit configuration interaction method, and the spin-orbit branching mechanisms in the photodissociation processes are examined. The second absorption band at 227 nm is assigned unambiguously to the transition from the X1Σ+g to the 3Σ+1ug→σu* state. The calculated potential curves and the radial derivative coupling elements of Cl2 and Br2 are used to evaluate the nonadiabatic transition probabilities by solving the time-dependent coupled Schrödinger equations semiclassically. The different nonadiabatic behavior in Cl2 and Br2 is analyzed in terms of the differences in the electronic factors and the reduced mass.

本文言語English
ページ(範囲)348-354
ページ数7
ジャーナルChemical Physics Letters
372
3-4
DOI
出版ステータスPublished - 2003 4月 29

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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