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An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N 2 O + OH

✍ Scribed by Bunte, Steven W.; Rice, Betsy M.; Chabalowski, Cary F.

Book ID
124055677
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
198 KB
Volume
101
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES

An ab initio potential energy surface fo
An ab initio potential energy surface for the reaction N+ + H2 → NH+ + H
✍ Martin A. Gittins; David M. Hirst 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 220 KB

Preliminary results of ab initio unrcstiictcd Hnrtree-Fock calculations for the potential enerfiy surfact for the reaction N' + Hz + Nil+ + H ae reported. For the collinear approach of Nf to Hz, the 3 - x surface has no activation barrier and has a shallow well (n. 1 eV). For perpendicular approach

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✍ John A. Harrison; Robert G.A.R. Maclagan 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 310 KB

Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.