Time-Dependent Quantum Study of H(S-2)+FO((2)Pi) -> OH((2)Pi)+F(P-2) Reaction on the 1(3)A ' and 1(3)A '' States

GÖKTAŞ F., Tutuk R., Kurban M.

JOURNAL OF COMPUTATIONAL CHEMISTRY, cilt.31, sa.14, ss.2607-2611, 2010 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 31 Sayı: 14
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1002/jcc.21555
  • Dergi Adı: JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2607-2611
  • Anahtar Kelimeler: reactive scattering, quantum wavepacket study, reaction probabilities, cross sections, rate constant, H PLUS FO, TRANSITION-STATE, WAVE-PACKETS, DYNAMICS, KINETICS, SPECTROSCOPY
  • Ankara Üniversitesi Adresli: Hayır

Özet

The dynamics of the H(S-2)+ FO((2)Pi) -> OH((2)Pi)+ F(P-2) reaction on the adiabatic potential energy surface of the 1(3)A ' and 1(3)A '' states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J-Shifting technique. The initial state-selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2607-2611, 2010