𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The construction and fitting of molecular potential energy surfaces and their use in vibration-rotation calculations

✍ Scribed by B. T. Sutcliffe; J. Tennyson

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
761 KB
Volume
30
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A semi-numerical approach to the constru
A semi-numerical approach to the construction and fitting of triatomic potential energy surfaces
✍ Joel M. Bowman; Aron Kuppermann 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 398 KB

The Wall-Porter method of rotating a hlorse function to construct poiential energy surfaces for colLnez~ atom-diatom chemical reactions is modified by using a numerical spline interpolation technique. This procedure is shown to have BP-at fk.uibility in giving a potential surface desired characteris

An ab initio calculation of the potentia
An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical
✍ P.R. Bunker; G. Olbrich 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 299 KB

WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto

Rotation–vibration energy levels from re
Rotation–vibration energy levels from recent potential energy surfaces for the ground electronic states of NO2 and H2O
✍ D. Belmiloud; M. Jacon 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 149 KB 👁 2 views

Using recently published potential energy surfaces, rovibrational energy levels are computed for the ground electronic states of H O and NO , using three-2 2 Ž . dimensional discrete variable representation DVR algorithms. Calculations are presented for H O to demonstrate the accuracy of these algor