✦ LIBER ✦

An improved potential energy surface for the degenerate rearrangement of (HF)2

✍ Scribed by William C. Necoechea; Donald G. Truhlar

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 467 KB
Volume: 248
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01198-6

No coin nor oath required. For personal study only.

✦ Synopsis

We report a new potential energy surface for the (HF) 2 van der Waals molecule and quantum mechanical nine-dimensional eigenvalue calculations of vibrational energy levels on this surface. The new surface has been adjusted to give an accurate tunneling splitting but is otherwise based on the SQSBDE potential energy surface of Quack and Suhm. We obtain a ground-state dissociation energy of 1076.1 cm-] and a ground-state tunneling splitting of 0.65 cm-1, in good agreement with the experimental values of 1062 cm-~ and 0.659 cm-1, respectively.

📜 SIMILAR VOLUMES

Two-configuration mc potential energy su

Two-configuration mc potential energy surface for the reaction of Mg with HF

✍ Miguel Paniagua; José Manuel García De La Vega; José Ramón Alvarez Collado; Juan 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 946 KB

Stationary points on the potential energ

Stationary points on the potential energy surface of O2−HF and O2−H2O

✍ Jesus P. Lopez 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 674 KB

The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one

Classical dynamics calculations for the

Classical dynamics calculations for the F+H2→HF+H reaction on two recent potential energy surfaces

✍ F.J. Aoiz; L. Ban˜ares; V.J. Herrero; V. Sa´ez Ra´banos 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 936 KB

State-resolved integral and differential cross sections have been calculated for the F+ H2 ( v= 0 ) +HF+ H reaction by using the method of quasiclassical trajectories (QCT). The trajectories were run on the two latest versions (SSEC and 6SEC) of a partly ab initio potential energy surface. Dynamical

An improved potential energy curve for t

An improved potential energy curve for the C1Πu state of H2

✍ Jacek Komasa; Ajit J. Thakkar 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 267 KB

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

An ab initio potential energy surface fo

An ab initio potential energy surface for the study of COH2 collision at thermal energies

✍ D.R. Flower; J.M. Launay; E. Kochanski; J. Prissette 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 588 KB