Title
Heats of formation of GeH4, GeF4 and Ge(CH3)4
Date Issued
31 May 2006
Access level
metadata only access
Resource Type
journal article
Author(s)
Koizumi H.
Baer T.
University of North Carolina
Abstract
The heats of formation of GeH4, GeF4, and Ge(CH3)4 are computed at CCSD(T) level of theory at the complete basis set limit. Relativistic effects, core valence correlation, spin orbit effect, and zero point energy are explicitly calculated in this study. Relativistic recoveries for these molecules are investigated with different size of correlation space. An unusually large relativistic effect is observed in GeF4. Our best calculated geometries for GeH4 and GeF4 are in excellent agreement with the high precision experiments. Anharmonic correction to the zero point energy is significant for Ge(CH3)4. Our best calculated values for the 298 K heats of formation of GeH4, GeF4, and Ge(CH3)4 are 82, -1194, and -123 kJ/mol, respectively. © 2005 Elsevier B.V. All rights reserved.
Start page
385
End page
392
Volume
324
Issue
March 2
Language
English
OCDE Knowledge area
Química
Scopus EID
2-s2.0-33747263828
Source
Chemical Physics
ISSN of the container
03010104
Sponsor(s)
We thank the US Department of Energy for support of this work. J.D. acknowledges the Ministerio de Educación, Cultura y Deporte of Spain for the PR2004-0031 Grant.
Sources of information: Directorio de Producción Científica Scopus