Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions
✍ Scribed by Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François
- Book ID
- 103036114
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 914 KB
- Volume
- 242
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Geometries and harmonic frequencies of linear C, and cyclic C2,, (n = 2-9) clusters have been studied using the B3LYP (Be&e 3-parameter-Lee-Yang-Parr) density functional method and compared with ab initio coupled cluster calculations.
For Ca through Clo, results are of nearly the same quality as those obtained at the CCSD(T)! [ 3s2pld] (coupled cluster with all single, double, and quasiperturbative triple substitutions) level, except for relative energies. Cd, clusters (n = 2-4) are polyacetylenic rings with C&h symmetry, and C4,,+2 (n = l-4) clusters are cumulenic rings with C(zn+l)h symmetry.
They have intense infrared absorptions in the 1800-2000 cm-' region, in addition to intense vibrations around 500 cm-'.