✦ LIBER ✦

Reliable ab initio Calculation of a Chemical Reaction Rate and a Kinetic Isotope Effect: H + H$_{2}$ and $^{2}$H + $^{2}$H$_{2}$

✍ Scribed by Bruce C. Garrett and Donald G. Truhlar

Book ID: 123656052
Publisher: National Academy of Sciences
Year: 1979
Tongue: English
Weight: 1022 KB
Volume: 76
Category: Article
ISSN: 0027-8424
DOI: 10.2307/70323

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Kinetic isotope effects for the H2 + C2H

Kinetic isotope effects for the H2 + C2H ↔ C2H2 + H reaction based on the ab initio calculations and a global potential energy surface

✍ Liping Ju; Dongsheng Wang 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 184 KB

## Abstract In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (__Chem Phys Lett__ 2005, 409, 249) and the ab initio calculations at the quadratic configu

Direct ab Initio Dynamics Calculations o

Direct ab Initio Dynamics Calculations of Thermal Rate Constants and Kinetic Isotope Effects for the H + H2O .tautm. OH + H2 Reaction

✍ Truong, Thanh N.; Evans, Tom J. 📂 Article 📅 1994 🏛 American Chemical Society 🌐 English ⚖ 874 KB

Accurate ab Initio Calculations on the R

Accurate ab Initio Calculations on the Rate Constants of the Direct Hydrogen Abstraction Reaction C 2 H + H 2 → C 2 H 2 + H

✍ Zhang, Xiang; Ding, Yi-hong; Li, Ze-sheng; Huang, Xu-ri; Sun, Chia-chung 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 130 KB

Ab Initio Chemical Kinetic Study on the

Ab Initio Chemical Kinetic Study on the Reactions of ClO with C 2 H 2 and C 2 H 4

✍ Zhu, R. S.; Lin, M. C. 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 349 KB

Ab initio MO calculations for the reacti

Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: prediction of absolute rate constants and kinetic isotope effects

✍ A.M. Mebel; L.V. Moskaleva; M.C. Lin 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 259 KB

Oxygen isotope exchange kinetics between

Oxygen isotope exchange kinetics between H2O and H4SiO4 from ab initio calculations

✍ Mihali A. Felipe; James D. Kubicki; Danny M. Rye 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 228 KB