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Ab initio calculations of the structures and energies of Ge(CH3)2 from tetramethylgermane in CVD

✍ Scribed by Joseph J. BelBruno

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 225 KB
Volume: 9
Category: Article
ISSN: 1042-7163
DOI: 10.1002/(sici)1098-1071(1998)9:2<195::aid-hc15>3.0.co;2-m

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✦ Synopsis

Ab initio calculations, at several levels of theory including density functional calculations, have been performed with a high level basis set for the two lowest energy states of Ge(CH 3 ) 2 . The ground-state singlet configuration, at the B3PW91/"6-311G*" level of theory, is one in which the methyl hydrogen atoms are eclipsed. Similar calculations at the same level of theory, but using an effective core potential (ECP), do not predict the same geometry, indicating that the use of ECP basis sets should be avoided in organogermanium molecules. This is the first reported calculation of the configurations and energies of Ge(CH 3 ) 2 and is expected to be useful in the spectroscopic monitoring of CVD processes involving tetramethylgermane, a common precursor. Comparison is made to calculations for GeH 2 performed at the same levels of theory. ᭧ 1998

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