𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of potential energy surface and vibrational spectra of ArF2system

✍ Scribed by Minghui Yang; Daiqian Xie; Guosen Yan


Publisher
SP Science China Press
Year
2000
Tongue
English
Weight
262 KB
Volume
43
Category
Article
ISSN
1674-7291

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Theoretical study on the potential energ
✍ Zhong-Jun Zhou; Xu-Ri Huang; Qing-Zhong Li; Chia-Chung Sun πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 919 KB

The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and

An ab initio potential energy surface an
✍ Zheng Guo Huang; Lei Yu; Yu Mei Dai πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 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

Experimental and theoretical study of vi
✍ Kefa K. Onchoke; Matthew Parks πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier Science 🌐 English βš– 913 KB

The comparative studies of the infrared and Raman spectra of fluoranthene and 3-nitrofluoranthene (3-NF) were made via both FT-IR and density functional theory calculation with a triple f Gaussian basis set (B3LYP/6-311 + G(d,p)). The scaled theoretical vibrational frequencies show good agreement to