𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces

✍ Scribed by Vladimir Špirko; Geerd H.F. Diercksen; Andrzej J. Sadlej; Miroslav Urban

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
645 KB
Volume
161
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 representation of the computed energy surfaces. The highest-level correlated method (CCSDT-la) employed gives v,=582,2v,= 1154,3u,=1715, v,=1414, 4+v1=1934, v~+2~,=2443,2~,=3097 cm-'. The experimental values are v,r583, uj= 1331, and u~+Y,= 1849 cm-'. The discrepancy between calculated and observed results for vg and v,+ v, is substantially reduced compared with other calculations but still amounts to about 80 cm-'.

📜 SIMILAR VOLUMES

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

ChemInform Abstract: An ab initio Potent
ChemInform Abstract: An ab initio Potential Energy Surface and Vibrational Energy Levels of HXeBr.
✍ Zheng Guo Huang; En Cui Yang; Dai Qian Xie 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 15 KB 👁 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

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