THEORETICAL-STUDIES OF THE INFRARED AND RAMAN-SPECTRA OF CUBANE

Authors
VLAHACOS CP HAMEKA HF JENSEN JO
Citation
Cp. Vlahacos et al., THEORETICAL-STUDIES OF THE INFRARED AND RAMAN-SPECTRA OF CUBANE, Chemical physics letters, 259(3-4), 1996, pp. 283-286
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
259
Issue
3-4
Year of publication
1996
Pages
283 - 286
Database
ISI
SICI code
0009-2614(1996)259:3-4<283:TOTIAR>2.0.ZU;2-G
Abstract
We present computations of the structure and of the vibrational freque ncies of the cubane molecule at the Hartree-Fock and the MP2 levels of theory with the 6-311G basis set. We also present empirical correcti on factors for all computational data. The agreement between the corre cted theoretical and the experimental data is satisfactory.