𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst

✍ Scribed by M.C Payne; M Hytha; I Štich; J.D Gale; K Terakura


Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
111 KB
Volume
48
Category
Article
ISSN
1387-1811

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The reaction kinetics for a system of co
✍ A.S. Krausz; B. Faucher 📂 Article 📅 1980 🏛 Elsevier Science ⚖ 449 KB

Plastic flow is a special kind of molecular reaction to which chemical kinetics can be applied successfully. The similarities as well as the differences between the two processes are emphasized. The methodology for application of chemical reaction rate theory to plastic flow is outlined in the case

Computational methods for the study of e
✍ Peter L. Cummins; Jill E. Gready 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 298 KB

## Abstract We describe a coupling parameter, that is, perturbation, approach to effectively create and annihilate atoms in the quantum mechanical Hamiltonian within the closed shell restricted Hartree–Fock formalism. This perturbed quantum mechanical atom (PQA) method is combined with molecular me

Use of iterative natural orbital method
✍ Jiri Müller 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB

## Abstract The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ __A__) is computed from a truncated first‐order wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions,