Note on the vibrational spectrum of C4 and C5
- 15 March 1989
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 90 (6) , 3403-3405
- https://doi.org/10.1063/1.455846
Abstract
The geometry and infrared spectrum of C5 have been computed ab initio using the MP2/6‐31G* theoretical model. The inner and outer bond lengths are 1.291 and 1.300 Å, respectively. A very intense (1243 km mol−1) ∑+u band is predicted at 2193 cm−1, while another ∑+u mode at 1368 cm−1 is found to be much less intense (64 km mol−1). The results confirm the assignment of the experimental infrared (IR) frequencies of C4 and C5 suggested by Bernholdt et al. [J. Chem. Phys. 8 9, 3612 (1988)].Keywords
This publication has 24 references indexed in Scilit:
- Ab initio second-order Møller-Plesset calculation of the vibrational spectra of C4 clustersChemical Physics Letters, 1987
- Structures of C5Chemical Physics Letters, 1987
- On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis setsChemical Physics Letters, 1987
- Ab initio calculations of vibrational spectra and their use in the identification of unusual moleculesChemical Reviews, 1986
- Effect of electron correlation on theoretical vibrational frequenciesJournal of Computational Chemistry, 1982
- Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu statesChemical Physics Letters, 1977
- Effects of curvilinear motion in large-amplitude bending of C3The Journal of Chemical Physics, 1974
- Spectroscopy of carbon molecules. IV. C4, C5, C6 (and C9)Journal of the American Chemical Society, 1971
- Analysis of the 4050-Å Group of the C_{3} Molecule.The Astrophysical Journal, 1965
- Spectroscopy of Carbon Vapor Condensed in Rare-Gas Matrices at 4° and 20°K. IIThe Journal of Chemical Physics, 1964