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Real wave packet and flux analysis studies of the H + F2 → HF + F reaction

✍ Scribed by Fahrettin Gogtas; Ezman Karabulut; Tomokazu Tanaka; Toshiyuki Takayanagi; Rukiye Tutuk

Book ID
112185564
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
701 KB
Volume
112
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Quantal and semiclassical studies of the
Quantal and semiclassical studies of the (CO2) laser-induced reaction: F(2P1/2) + H2 → [F(2P3/2) + H2; HF + H]
✍ Michael Baer; Isidore Last; Yaakov Shima 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 436 KB

In this work we studied the collinear F(\*P,$ + Hz system in a strong CO2 laser field. It was found that the tiajecror) surface hopping method (TSHM) yields entirely different results than the exact quantum-mechanical treatment. A curvecrossing model was devised to esplain the discrepancy.

A full-CI study of the energetics of the
A full-CI study of the energetics of the reaction F + H2 → HF+H
✍ Peter J. Knowles; Klaus Stark; Hans-Joachim Werner 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 536 KB

Benchmark full configuration interactlon calculations are reported for the barrier and exothermicity of the reaction FtH\*+HFt H. All nine valence electrons are correlated in a triple zetat polarization basis set. The FCI barrier height is very close to that obtained using large scale multireference