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Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3) 3GeH

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Author(s)

  • M.L. Roldán
  • S.A. Brandán
  • S.L. Masters
  • D.A. Wann
  • H.E. Robertson
  • D.W.H. Rankin
  • A.B. Altabef

Department/unit(s)

Publication details

JournalJournal of Physical Chemistry A
DatePublished - 30 Apr 2009
Issue number17
Volume113
Number of pages10
Pages (from-to)5195-5204
Original languageUndefined/Unknown

Abstract

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 Pulay's SQM methodology and Yoshida's 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. © 2009 American Chemical Society.

Bibliographical note

Export Date: 1 October 2013

Source: Scopus

CODEN: JPCAF

doi: 10.1021/jp810988s

PubMed ID: 19298067

Language of Original Document: English

Correspondence Address: Altabef, A. B.; INQUINOA, CONICET, Universidad Nacional de Tucuman, San Lorenzo 456, T4000CAN Tucuman, Argentina; email: altabef@fbqf.unt.edu.ar

Chemicals/CAS: Gases; Organometallic Compounds; trimethylgermane

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    Research areas

  • B3LYP/6-31G, Basis sets, Computational calculations, Experimental data, Experimental studies, Force fields, Fundamental bands, Gas electron diffraction, Infrared spectrum, Polarizability, Polarized Raman spectra, Raman intensities, Solid phasis, Theoretical calculations, Theoretical prediction, Vibrational frequencies, Density functional theory, Electron diffraction, Liquids, Molecular spectroscopy, Molecular structure, Vibrational spectra, Infrared spectroscopy, organometallic compound, trimethylgermane, article, chemical model, chemical structure, chemistry, computer simulation, electron, gas, methodology, near infrared spectroscopy, Raman spectrometry, Computer Simulation, Electrons, Gases, Models, Chemical, Molecular Structure, Organometallic Compounds, Spectroscopy, Near-Infrared, Spectrum Analysis, Raman

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