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Theoretical Reinvestigation of the O( 3 P) + C 6 H 6 Reaction: Quantum Chemical and Statistical Rate Calculations †

✍ Scribed by Nguyen, Thanh Lam; Peeters, Jozef; Vereecken, Luc


Book ID
124160827
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
545 KB
Volume
111
Category
Article
ISSN
1089-5639

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Kinetics and mechanisms for reactions of
✍ Y. M. Choi; M. C. Lin 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 1 views

## Abstract Kinetics and mechanisms for the reactions of HNO with CH~3~ and C~6~H~5~ have been investigated by ab initio molecular orbital (MO) and transition‐state theory (TST) and/or Rice‐Ramsperger‐Kassel‐Marcus/Master Equation (RRKM/ME) calculations. The G2M(RCC, MP2)//B3LYP/6‐31G(d) method was