✦ LIBER ✦

Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH3CHF2 (HFC152-a): A Dual Level Direct Density Functional Theory Dynamics Study

✍ Scribed by Taghikhani, Mahdi; Parsafar, G. A.; Sabzyan, Hassan

Book ID: 111962172
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 257 KB
Volume: 109
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp0524173

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical Investigation of the Hydroge

Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH 2 FCH 2 F (HFC-152): A Dual-Level Direct Dynamics Study

✍ Taghikhani, Mahdi; Parsafar, G. A. 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 279 KB

Direct Ab Initio Dynamics Study on the R

Direct Ab Initio Dynamics Study on the Reaction of CH3CHF2 (HFC-152a) with the Cl Atom

✍ Hao Sun; Hongqing He; Jingyao Liu; Zesheng Li; Xiumei Pan; Rongshun Wang 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB 👁 2 views

## Abstract A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction CH~3~CHF~2~+Cl. One transition state is located for α‐H abstraction, and two are identified for β‐H abstraction. The potential‐energy surface (PES) is obtained at the G3(MP2)//MP2/6‐311G(d, p) le

Dual Level Direct ab Initio and Density-

Dual Level Direct ab Initio and Density-Functional Theory Dynamics Study on the Unimolecular Decomposition of CH 3 OCH 2 Radical

✍ Li, Qian Shu; Zhang, Yue; Zhang, Shaowen 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 98 KB

On the kinetic mechanism of the hydrogen

On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study

✍ Yue-Meng Ji; Fenglei Cao; Hui Gao; Xiangzhi Li; Cunyuan Zhao; Chengyong Su; Jing 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 165 KB 👁 2 views

## Abstract By means of the dual‐level direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH → products (R1) and CH~3~CFCl~2~ + OH → products (R2), are studied over a wide temperature range 200–2000 K. The optimized geometries and frequencies of the stationary points are calcul

Kinetic mechanism of the hydrogen abstra

Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study

✍ Yue-meng Ji; Xiao-lei Zhao; Ze-sheng Li; Jing-yao Liu 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 396 KB 👁 2 views

## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200–3000 K) using the dual‐level direct dynamics method. The minimum energy path calculation is carried out at the MP2/6‐311G(d,p) and B3LYP/6‐311G(d,p) levels,

On the kinetic mechanism of the hydrogen

On the kinetic mechanism of the hydrogen and oxygen abstraction reactions of CH3S with HOO: A dual-level direct dynamics study

✍ Yingying Liu; Wenliang Wang; Tianlei Zhang; Jia Cao; Weina Wang; Yue Zhang 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 812 KB

The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract