Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level
On the structure and vibrational frequencies of C20
✍ Scribed by Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 553 KB
- Volume
- 248
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo
The geometry of NHzNO has been optimised at the HF level of theory with basis sets ranging from STO-3G to 6-3 I 1 G\*\*. The lowest-energy structure is not planar as previously predicted. The geometry of NHzNO was optimised at the MP2/6-3 lG\*\* level of theory. The geometry of the planar structure
The ArHN~ ion has been studied using correlated ab initio methods. Geometric structures, vibration frequencies and intensities have been computed using the MP2 method and large basis sets. The cluster is linear with the structure ArHNN and Ar-H distance of 1.835 A. The complex is bound by approximat
We report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequencies, and the energy ordering of the states at the onset of the electronic spectrum of the Clb isomer of Dz symmetry. Comparison is made with the limited amount of experimental data available.