INVESTIGADORES
BEN ALTABEF Aida
artículos
Título:
Combined Experimental Studies and Theoretical Calculations To Yield the Complete molecular structure and vibrational spectra of (CH3)3GeH
Autor/es:
ROLDÁN, M. L.; BRANDÁN, S. A.; MASTERS, SARAH L.; WANN, D. A.; ROBERTSON, HEATHER E.; RANKIN, D. W. H.; BEN ALTABEF , A.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2009 vol. 113 p. 5195 - 5204
ISSN:
0022-3654
Resumen:
The molecular structure of trimethylgermane has been determined by gas electron diffraction experiments.
Infrared spectra for the gaseous, liquid, and solid phases were also recorded. Parallel and perpendicular polarized
Raman spectra for the liquid were measured to obtain depolarization values. The experimental studies were
supported by a series of computational calculations using HF, B3LYP, and MP2 methods and a variety of
basis sets. The force fields obtained from density functional theory using both B3LYP/6-31G* and B3LYP/
6-311+G** were scaled with both Pulays SQM methodology and Yoshidas WLS procedure to simulate the
vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained
from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the
basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities.+G** were scaled with both Pulays SQM methodology and Yoshidas WLS procedure to simulate the
vibrational spectra and assist in the assignment of fundamental bands. The Raman intensities were obtained
from polarizability derivatives. The vibrational spectra of trimethylgermane were completely assigned on the
basis of the experimental data and the theoretical prediction of vibrational frequencies and intensities.