Authors
Citation
Fj. Melendez et Ma. Palafox, Geometry and frequencies of the halothane molecule, J MOL ST-TH, 493, 1999, pp. 179-185
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280
→ ACNP
Volume
493
Year of publication
1999
Pages
179 - 185
Database
ISI
SICI code
0166-1280(199912)493:<179:GAFOTH>2.0.ZU;2-W
Abstract
The gaseous general anesthetic halothane (CF3-CHBrCl) was studied by ab ini
tio and density functional methods. The calculated vibrational spectrum was
compared with the experimental ones. Scaling coefficients were used in the
frequencies to improve the theoretical spectra, with errors lower than 0.5
%. The infrared and Raman spectra were predicted. (C) 1999 Elsevier Science
B.V. All rights reserved.