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Direct dynamics investigation of the reaction S(3P)+CH4→CH3+SH(2Π)

✍ Scribed by Alves, Tiago Vinicius; Alves, Marcel Martins; Roberto-Neto, Orlando; Ornellas, Fernando R.


Book ID
122243345
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
593 KB
Volume
591
Category
Article
ISSN
0009-2614

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Direct ab initio dynamics study of the r
✍ Rui-Ping Huo; Xu-Ri Huang; Ji-Lai Li; Xiang Zhang; Na Li; Chia-Chung Sun 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 546 KB

## Abstract The reaction of C~2~(A^3^Π~__u__~) with CH~4~ has been investigated over a wide temperature range 200–3,000 K by direct ab initio dynamics method at the BMC‐CCSD//BB1K/6‐311+G(2d,2p) level of theory. The optimized geometries and frequencies of the stationary points are calculated at the