Quantum dynamics of H(S-2) + FO((2)Pi) -> HF((1)Sigma(+)) + O(P-3) reaction on the 1(3)A ' state

Kurban M., GÖKTAŞ F., Karabulut E., Tutuk R.

MOLECULAR PHYSICS, cilt.109, sa.5, ss.789-795, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 109 Sayı: 5
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1080/00268976.2011.554327
  • Dergi Adı: MOLECULAR PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.789-795
  • Anahtar Kelimeler: reaction dynamics, reactive scattering, wave packet study, real wave packet method, cross-sections, H PLUS FO, WAVE-PACKET, REACTION PROBABILITIES, KINETICS
  • Ankara Üniversitesi Adresli: Hayır

Özet

The H(S-2) + FO((2)Pi) -> HF((1)Sigma(+)) + O(P-3) reaction on the 1(3)A` state potential energy surface is investigated using the quantum mechanical real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been calculated by means of the simple J-shifting method. The initial state selected integral cross-sections and rate coefficients have been calculated. The state-to-state, state-to-all reaction probabilities and the reaction cross-section do not manifest any significant oscillations and the initial state selected reaction rate constants are sensitive to the temperature.