𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Rotation-vibration energies of FHF− and ClHCl− from high-level correlated calculations of potential energy surfaces

✍ Scribed by Vladimir Špirko; Antonin Čejchan; Geerd H.F. Diercksen

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
921 KB
Volume
151
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Vibrational spectrum of FHF− from high-l
Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces
✍ Vladimir Špirko; Geerd H.F. Diercksen; Andrzej J. Sadlej; Miroslav Urban 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 645 KB

A series of high-level wmWed calculations of the potential energy surface for stretching vibrations of the FHF-ion has been carried out. The vibrational levels have been calculated by using the adiabatic appmch to the separation of low-(vl ) and higbfrequency (v~) modes and a flexible analytic repre

An ab initio potential energy surface an
An ab initio potential energy surface and vibrational energy levels of ZnH2
✍ Zheng Guo Huang; Lei Yu; Yu Mei Dai 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 315 KB

## Abstract A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR

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