𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum-chemically supported vibrational analysis of giant molecules: the C60 and C70 clusters

✍ Scribed by Zdeněk Slanina; Jerzy M. Rudziński; Masatomo Togasi; Eiji Ōsawa


Book ID
113256868
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
512 KB
Volume
202
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Scattering of the vibrational frequencie
✍ Fabrizia Negri; Giorgio Orlandi; Francesco Zerbetto; G. Ruani; A. Zakhidov; C. T 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 472 KB

Through a joint experimental and theoretical study we assess theeffect of random "C substitution in the vibrational spectra of '"C ,\_,"C, First, Raman data are gathered for a 25% "C-substituted sample. Then, we randomly generate an ensemble of isotopomers of 'Tc,\_,'"C, with X= 18, 36. For all thes

Quantum-chemical investigation of Buckmi
✍ Jikang Feng; Jun Li; Zhizhong Wang; Michael C. Zerner 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 314 KB

## Abstract The electronic structure of __C__~60~ cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed low‐lying band at 27,300 cm^−1^, to be compared with an experimental value of 25,900 cm^−1^. These calculations suggest that o

Ab initio quantum mechanical vibrational
✍ Martin Ystenes; Nina Westberg 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 465 KB

Ab initio scaled quantum mechanical vibrational analyses have been performed for the title molecules with extended basis sets at the SCF level. A D2h-symmetric double bridged geometry is optimized, and the calculated frequencies fit literature IR data and verify the calculated structures, although n