𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Variational transition state theory calculations of thermal rate coefficients for the O(3P)+HCl reaction

✍ Scribed by Thomas C Allison; B Ramachandran; Jörg Senekowitsch; Donald G Truhlar; Robert E Wyatt

Book ID
114143205
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
120 KB
Volume
454
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Variational transition state rate consta
Variational transition state rate constants for the reaction O(3P) + O3(1A1) → 2O2(X3Σg−)
✍ N. Balakrishnan; G.D. Billing 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 447 KB

Rate constants for the reaction O(3p)+ O3 (IAI) --, 202 (X 32g ) are reported using variational transition state theory. A semi-empirical potential energy surface based on a double many-body expansion method due to Varandas and Pais is used to obtain transition state information. The computed rate c

The transition state and barrier heights
The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl
✍ Mark S. Gordon; Kim K. Baldridge; David E. Bernholdt; Rodney J. Bartlett 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 305 KB

The transition state structure and associated energetics are investigated for the reaction 0 ('P) + HCI-OH +CI, using high quality ab initio electronic structure theory. All levels of theory in which correlation corrections are included predict the transition state to be bent, in agreement with expe

Variational transition-state theory stud
Variational transition-state theory study of the atmospheric reaction OH + O3 → HO2 + O2
✍ Li-Ping Ju; Ke-Li Han; António J. C. Varandas 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB 👁 1 views

## Abstract We report variational transition‐state theory calculations for the OH + O~3~→ HO~2~ + O~2~ reaction based on the recently reported double many‐body expansion potential energy surface for ground‐state HO~4~ [Chem Phys Lett 2000, 331, 474]. The barrier height of 1.884 kcal mol^−1^ is comp

Variational transition-state theory stud
Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2
✍ Juan M. RamíRez-Anguita; àngels González-Lafont; José M. Lluch 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 375 KB 👁 1 views

## Abstract The chemical tropospheric dimethyl sulfide (DMS, CH~3~SCH~3~) degradation involves several steps highly dependent on the environmental conditions. So, intensive efforts have been devoted during the last years to enhance the understanding of the DMS oxidation mechanism under different co

The use of transition-state theory to ex
The use of transition-state theory to extrapolate rate coefficients for reactions of OH with alkanes
✍ N. Cohen 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 95 KB 👁 1 views

An error was discovered in the method used for calculating the moments of inertia for the internal rotations in the activated complex. In order to retain good agreement between theory and experiment, it was necessary to change some other molecular parameters of the activated complex. The following c

Rate coefficients for the reactions of O
Rate coefficients for the reactions of O(3P) with selected biogenic Hydrocarbons
✍ Suzanne E. Paulson; John J. Orlando; Geoffrey S. Tyndall; Jack G. Calvert 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 710 KB

The rate coefficients for the reaction of O(3P) with the biogenic hydrocarbons A3-carene, a-pinene, and isoprene have been measured using a direct method for the first time. O(3P) was generated from the pulsed photolysis of NO2 or 0 3 a t 308 nm, and measured by resonance fluorescence at 131 nm. Rat