𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio potential energy surface for the C 2 H 2 –N 2 system

✍ Scribed by Thibault, Franck; Vieuxmaire, Olivier; Sizun, Thibaut; Bussery–Honvault, Béatrice


Book ID
120016294
Publisher
Taylor and Francis Group
Year
2012
Tongue
English
Weight
327 KB
Volume
110
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An ab initio potential energy surface fo
✍ 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

An ab initio molecular orbital study of
✍ Larry A. Curtiss; David L. Drapcho; John A. Pople 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 577 KB

The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r

Ab initio investigation of the potential
✍ Gernot Frenking; Wolfram Koch; Michael Schaale 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 757 KB

Ab initio MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit

Ab initio potential energy curves for H2
✍ M. Cobb; T.F. Moran; R.F. Borkman; R. Childs 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 471 KB

Potential enera surfaces for the grotmd and excited state interactions of Hz with H$ have been c&x&ted using SCF and CI techniques. Six geometries have been studied, in which the Hz and G bond lengths were restricted to their eqtii mm values, and t3e intermolecular Hz-G distance was varied from 05 t

An accurate ab initio potential energy s
✍ Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 542 KB

We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order M¢ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 °